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

• ChemBase编号: 358157
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCS(=O)(=O)CC(C)C
• InChI: InChI=1S/C17H24N2O4S/c1-12(2)11-24(21,22)8-7-18-17(20)16-10-13-9-14(23-4)5-6-15(13)19(16)3/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,18,20)
• InChIKey: LIIYFRYLBSNZSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.2085149
• LogD (pH = 7.4): 1.208515
• Log P: 1.208515
• 摩尔折射率: 94.0856 cm^3
• 极化性: 37.87344 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
• Acid pKa: 15.973793
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.27
• LOG S: -2.85
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1