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

• ChemBase编号: 614257
• 分子式: C24H25N3O5S
• 平均质量: 467.5374
• 单一同位素质量: 467.15149192
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cscc1)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)c1cscc1
• InChI: InChI=1S/C24H25N3O5S/c1-31-24(30)22-19-6-10-26(23(29)18-7-14-33-16-18)11-12-27(19)21(28)15-20(22)32-13-2-3-17-4-8-25-9-5-17/h4-5,7-9,14-16H,2-3,6,10-13H2,1H3
• InChIKey: BTBNXNIKDCYZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[3-(pyridin-4-yl)propoxy]-3-(thiophene-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[3-(pyridin-4-yl)propoxy]-3-(thiophene-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[3-(4-pyridinyl)propoxy]-3-(3-thienylcarbonyl)-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): 1.2765379
• LogD (pH = 7.4): 1.6148535
• Log P: 1.6225184
• 摩尔折射率: 126.199 cm^3
• 极化性: 47.02134 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -4.59
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7