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

• ChemBase编号: 493282
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCS(=O)(=O)CC(C)C
• InChI: InChI=1S/C17H24N2O4S/c1-11(2)10-24(21,22)8-7-18-17(20)16-12(3)14-9-13(23-4)5-6-15(14)19-16/h5-6,9,11,19H,7-8,10H2,1-4H3,(H,18,20)
• InChIKey: COTXOSSSFCZOTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4982603
• LogD (pH = 7.4): 1.4982601
• Log P: 1.4982604
• 摩尔折射率: 94.2301 cm^3
• 极化性: 37.87693 Å^3
• 极化表面积: 88.26 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: 2
• Log P: 2.72
• LOG S: -4.09
• 极化表面积: 88.26 Å^2
• 可自由旋转的化学键: 7