5-methoxy-1,2-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1H-indole-3-carboxamide

• ChemBase编号: 849428
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)NCCS(=O)(=O)CC(C)C)c(n2C)C
• InChI: InChI=1S/C18H26N2O4S/c1-12(2)11-25(22,23)9-8-19-18(21)17-13(3)20(4)16-7-6-14(24-5)10-15(16)17/h6-7,10,12H,8-9,11H2,1-5H3,(H,19,21)
• InChIKey: CIPLFGOHVSJPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1,2-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1H-indole-3-carboxamide
• IUPAC传统名: 5-methoxy-1,2-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]indole-3-carboxamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-5-methoxy-1,2-dimethyl-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.616647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4880751
• LogD (pH = 7.4): 1.4880753
• Log P: 1.4880753
• 摩尔折射率: 99.3578 cm^3
• 极化性: 39.63452 Å^3
• 极化表面积: 77.4 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.67
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 7