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

• ChemBase编号: 494344
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C14H19N3O3S/c1-9-4-5-12-11(8-9)10(2)13(17-12)14(18)16-6-7-21(19,20)15-3/h4-5,8,15,17H,6-7H2,1-3H3,(H,16,18)
• InChIKey: WXNXIOMMFZYPFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[2-(methylsulfamoyl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[2-(methylsulfamoyl)ethyl]-1H-indole-2-carboxamide
• 别名: 3,5-dimethyl-N-{2-[(methylamino)sulfonyl]ethyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.688714
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7622585
• LogD (pH = 7.4): 0.7622391
• Log P: 0.7622589
• 摩尔折射率: 82.1979 cm^3
• 极化性: 32.738018 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.05
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4