9-methoxy-N-[(3-methoxyphenyl)methyl]-3-[3-(methylsulfanyl)propanoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 427495
• 分子式: C23H29N3O5S
• 平均质量: 459.55846
• 单一同位素质量: 459.18279204
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCSC)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: CSCCC(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1cccc(c1)OC)OC
• InChI: InChI=1S/C23H29N3O5S/c1-30-17-6-4-5-16(13-17)15-24-23(29)22-18-7-9-25(20(27)8-12-32-3)10-11-26(18)21(28)14-19(22)31-2/h4-6,13-14H,7-12,15H2,1-3H3,(H,24,29)
• InChIKey: GEHFCUXCDXYKDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(3-methoxyphenyl)methyl]-3-[3-(methylsulfanyl)propanoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(3-methoxyphenyl)methyl]-3-[3-(methylsulfanyl)propanoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(3-methoxybenzyl)-3-[3-(methylthio)propanoyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.963443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4103218
• LogD (pH = 7.4): 0.41032264
• Log P: 0.41032267
• 摩尔折射率: 126.7178 cm^3
• 极化性: 47.781178 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -4.3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5