6-chloro-1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 616595
• 分子式: C16H21ClN2O3S
• 平均质量: 356.86754
• 单一同位素质量: 356.09614122
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1cc2c(n1C)cc(cc2)Cl)C
• InChI: InChI=1S/C16H21ClN2O3S/c1-11(2)10-23(21,22)7-6-18-16(20)15-8-12-4-5-13(17)9-14(12)19(15)3/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,18,20)
• InChIKey: MYVJECJQHUMFDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 6-chloro-1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]indole-2-carboxamide
• 别名: 6-chloro-N-[2-(isobutylsulfonyl)ethyl]-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.896068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9702309
• LogD (pH = 7.4): 1.9702309
• Log P: 1.9702309
• 摩尔折射率: 92.4272 cm^3
• 极化性: 37.233307 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: 1.95
• LOG S: -3.47
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 6