methyl 3-(3-methylbutanoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 411658
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC(C)C)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)CC(C)C
• InChI: InChI=1S/C24H31N3O5/c1-17(2)15-21(28)26-11-8-19-23(24(30)31-3)20(16-22(29)27(19)13-12-26)32-14-4-5-18-6-9-25-10-7-18/h6-7,9-10,16-17H,4-5,8,11-15H2,1-3H3
• InChIKey: UKEZMVJYRPVRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-methylbutanoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-methylbutanoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-methylbutanoyl)-7-oxo-9-[3-(4-pyridinyl)propoxy]-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): 1.074045
• LogD (pH = 7.4): 1.4123607
• Log P: 1.4200256
• 摩尔折射率: 122.1992 cm^3
• 极化性: 46.306843 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -4.23
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7