methyl 3-{[4-(dimethylamino)phenyl]methyl}-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 328933
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(N(C)C)cc1)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C26H31N3O4S/c1-27(2)21-6-4-19(5-7-21)17-28-11-8-22-25(26(31)32-3)23(16-24(30)29(22)13-12-28)33-14-9-20-10-15-34-18-20/h4-7,10,15-16,18H,8-9,11-14,17H2,1-3H3
• InChIKey: OBHNBKVRJXQDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(dimethylamino)phenyl]methyl}-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{[4-(dimethylamino)phenyl]methyl}-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[4-(dimethylamino)benzyl]-7-oxo-9-[2-(3-thienyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8504768
• LogD (pH = 7.4): 2.599472
• Log P: 3.1470704
• 摩尔折射率: 137.8544 cm^3
• 极化性: 51.35356 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.87
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7