1,3,7-trimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 577064
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: n1(c(c(c2c1c(ccc2)C)C)C(=O)NCCS(=O)(=O)CC(C)C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1c(C)c2c(n1C)c(C)ccc2)C
• InChI: InChI=1S/C18H26N2O3S/c1-12(2)11-24(22,23)10-9-19-18(21)17-14(4)15-8-6-7-13(3)16(15)20(17)5/h6-8,12H,9-11H2,1-5H3,(H,19,21)
• InChIKey: BNEWYHYCGBGNIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,7-trimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,3,7-trimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]indole-2-carboxamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-1,3,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.69865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.393029
• LogD (pH = 7.4): 2.393029
• Log P: 2.393029
• 摩尔折射率: 97.7048 cm^3
• 极化性: 38.87898 Å^3
• 极化表面积: 68.17 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.69
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 6