![C31H30N2O7 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-metoksy phenyl)fenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hîdroksî-7- methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-metoksy phenyl)fenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR)- (9CI, ACI) Wêne Taybetmendî](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-metoksy phenyl)fenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hîdroksî-7- methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Taybetmendiyên fizîkî yên sereke | Giranî | Rewş |
| Giraniya molekulî | 542,58 | - |
| Xala kelandinê (pêşbînîkirî) | 692,9±65,0 °C | Çapemenî: 760 Torr |
| Density (Pêşbîn kirin) | 1,33±0,1 g/cm3 | Germ: 20 °C; Çapemenî: 760 Torr |
| pKa (Pêşbînî kirin) | 12,51±0,60 | Germahiya herî asîdî: 25 °C |
PÊŞÎNÊN kanonîkî O=C1N=C2OC3C(O)C(OC3N2C=C1C)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
PÊŞÎNÊN Îzomerî C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=C(C)C(=O)N3)[H] )[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26(34)25(39-29)18-38-31(20- 7-5-4-6-8-20,21-9-13-23(36-2)14-10-21
)22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1 /s1
InChI Key
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Navê din ji bo vê madeyê
(2R,3R,3aS,9aR)-2-[[Bis(4-metoksîfenîl)fenîlmetoksî]metîl]-2,3,3a,9a-tetrahîdro-3-hîdroksî-7-methyl-6H-furo[2', 3':4,5]oxazolo [3,2-a]pyrimidin-6-one (ACI)
Spectra heye
1H NMR
13C NMR
Gel
| Taybetmendiyên berdest |
| Biyolojîkî |
| Şîmyakî |
| Density |
| Lipinski |
| Structure Related |
| Termal |
Biyolojîkî
| Mal | Giranî | Rewş | Kanî |
| Faktora Bioconcentration | 2800 | pH 1; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 2800 | pH 2; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 2800 | pH 3; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 2800 | pH 4; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 2800 | pH 5; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 2800 | pH 6; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 2800 | pH 7; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 2800 | pH 8; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 2800 | pH 9; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 2790 | pH 10; Germ: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Şîmyakî
| Mal | Giranî | Rewş | Kanî |
| Koc | 10200 | pH 1; Germ: 25 °C | (1) ACD |
| Koc | 10200 | pH 2; Germ: 25 °C | (1) ACD |
| Koc | 10200 | pH 3; Germ: 25 °C | (1) ACD |
| Koc | 10200 | pH 4; Germ: 25 °C | (1) ACD |
| Koc | 10200 | pH 5; Germ: 25 °C | (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| Koc | 10200 | pH 6; Germ: 25 °C | (1) ACD |
| Koc | 10200 | pH 7; Germ: 25 °C | (1) ACD |
| Koc | 10200 | pH 8; Germ: 25 °C | (1) ACD |
| Koc | 10200 | pH 9; Germ: 25 °C | (1) ACD |
| Koc | 10200 | pH 10; Germ: 25 °C | (1) ACD |
| logD | 4.84 | pH 1; Germ: 25 °C | (1) ACD |
| logD | 4.84 | pH 2; Germ: 25 °C | (1) ACD |
| logD | 4.84 | pH 3; Germ: 25 °C | (1) ACD |
| logD | 4.84 | pH 4; Germ: 25 °C | (1) ACD |
| logD | 4.84 | pH 5; Germ: 25 °C | (1) ACD |
| logD | 4.84 | pH 6; Germ: 25 °C | (1) ACD |
| logD | 4.84 | pH 7; Germ: 25 °C | (1) ACD |
| logD | 4.84 | pH 8; Germ: 25 °C | (1) ACD |
| logD | 4.84 | pH 9; Germ: 25 °C | (1) ACD |
| logD | 4.84 | pH 10; Germ: 25 °C | (1) ACD |
| logP | 4,839±0,618 | Germ: 25 °C | (1) ACD |
| Mass Intrinsic Çareseriya | 3,6 x 10-4 g/L | Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 3,6 x 10-4 g/L | pH 1; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 3,6 x 10-4 g/L | pH 2; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 3,6 x 10-4 g/L | pH 3; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 3,6 x 10-4 g/L | pH 4; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 3,6 x 10-4 g/L | pH 5; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 3,6 x 10-4 g/L | pH 6; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 3,6 x 10-4 g/L | pH 7; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 3,6 x 10-4 g/L | pH 8; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 3,6 x 10-4 g/L | pH 9; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 3,6 x 10-4 g/L | pH 10; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 3,6 x 10-4 g/L | pH ava nebuffered 7,00; Germ: 25 °C | (1) ACD |
| Çareseriya Xweseriya Molar | 6,6 x 10-7 mol/L | Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,6 x 10-7 mol/L | pH 1; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,6 x 10-7 mol/L | pH 2; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,6 x 10-7 mol/L | pH 3; Germ: 25 °C | (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| Çareseriya Molar | 6,6 x 10-7 mol/L | pH 4; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,6 x 10-7 mol/L | pH 5; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,6 x 10-7 mol/L | pH 6; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,6 x 10-7 mol/L | pH 7; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,6 x 10-7 mol/L | pH 8; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,6 x 10-7 mol/L | pH 9; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,7 x 10-7 mol/L | pH 10; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,6 x 10-7 mol/L | pH ava nebuffered 7,00; Germ: 25 °C | (1) ACD |
| Giraniya molekulî | 542,58 | ||
| pKa | 12,51±0,60 | Germahiya herî asîdî: 25 °C | (1) ACD |
| pKa | -4,38±0,60 | Germahiya herî bingehîn: 25 °C | (1) ACD |
| Vapor Pressure | 3,73 x 10-20 Torr | Germ: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Density
| Mal | Giranî | Rewş | Kanî |
| Density | 1,33±0,1 g/cm3 | Germ: 20 °C; Çapemenî: 760 Torr | (1) ACD |
| Volume Molar | 404,9±7,0 cm3/mol | Germ: 20 °C; Çapemenî: 760 Torr | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Lipinski
| Mal | Giranî | Rewş | Kanî |
| Bonds Bi Azadî Rotable | 9 | (1) ACD | |
| H Qebûrker | 9 | (1) ACD | |
| H Donors | 1 | (1) ACD | |
| H Donor / Qebûl Sum | 10 | (1) ACD | |
| logP | 4,839±0,618 | Germ: 25 °C | (1) ACD |
| Giraniya molekulî | 542,58 |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Structure Related
| Mal | Giranî | Rewş | Kanî |
| Qada Rûyê Polar | 99.1 A2 | (1) ACD | |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Termal
| Mal | Giranî | Rewş | Kanî |
| Xala kelandinê | 692,9±65,0 °C | Çapemenî: 760 Torr | (1) ACD |
| Entalpiya Vaporîzasyonê | 106,61±3,0 kJ/mol | Çapemenî: 760 Torr | (1) ACD |
| Flash Point | 372,8±34,3 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Spectra heye
1H NMR
13C NMR
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