9-methoxy-N-methyl-7-oxo-3-(1-phenylcyclopropanecarbonyl)-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 359590
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C1(CC1)c1ccccc1)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ccsc1)C)CCN(CC2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C27H29N3O4S/c1-28(17-19-9-15-35-18-19)25(32)24-21-8-12-29(13-14-30(21)23(31)16-22(24)34-2)26(33)27(10-11-27)20-6-4-3-5-7-20/h3-7,9,15-16,18H,8,10-14,17H2,1-2H3
• InChIKey: FHDCYJYLQJWZJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-7-oxo-3-(1-phenylcyclopropanecarbonyl)-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-7-oxo-3-(1-phenylcyclopropanecarbonyl)-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-7-oxo-3-[(1-phenylcyclopropyl)carbonyl]-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9835815
• LogD (pH = 7.4): 1.9835831
• Log P: 1.9835832
• 摩尔折射率: 137.1711 cm^3
• 极化性: 51.544487 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.93
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5