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

• ChemBase编号: 603470
• 分子式: C23H27N3O6S
• 平均质量: 473.54198
• 单一同位素质量: 473.1620566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCSC)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CSCCC(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C23H27N3O6S/c1-30-19-12-21(28)26-9-8-25(20(27)6-10-33-2)7-5-16(26)22(19)23(29)24-13-15-3-4-17-18(11-15)32-14-31-17/h3-4,11-12H,5-10,13-14H2,1-2H3,(H,24,29)
• InChIKey: DOCQVIMZJMZTCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-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: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-3-[3-(methylsulfanyl)propanoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-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: 14.72635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19122654
• LogD (pH = 7.4): 0.19122738
• Log P: 0.1912274
• 摩尔折射率: 126.0215 cm^3
• 极化性: 47.767532 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.93
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5