3-(5-chloro-3-methyl-1H-indole-2-carbonyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 520006
• 分子式: C26H31ClN4O4
• 平均质量: 499.00174
• 单一同位素质量: 498.20338317
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1[nH]c3c(c1C)cc(cc3)Cl)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C26H31ClN4O4/c1-15(2)7-9-28-25(33)23-20-8-10-30(11-12-31(20)22(32)14-21(23)35-4)26(34)24-16(3)18-13-17(27)5-6-19(18)29-24/h5-6,13-15,29H,7-12H2,1-4H3,(H,28,33)
• InChIKey: YVXWWWYVZFDAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-3-methyl-1H-indole-2-carbonyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(5-chloro-3-methyl-1H-indole-2-carbonyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-9-methoxy-N-(3-methylbutyl)-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: 13.39658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.386698
• LogD (pH = 7.4): 2.386699
• Log P: 2.3866992
• 摩尔折射率: 138.4635 cm^3
• 极化性: 52.64862 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.74
• LOG S: -7.19
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 4