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

• ChemBase编号: 837772
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H21N3O3S/c1-10-5-6-13-12(9-10)11(2)14(17-13)15(19)16-7-8-22(20,21)18(3)4/h5-6,9,17H,7-8H2,1-4H3,(H,16,19)
• InChIKey: IJHXKEDCZWGRSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.786064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.98593485
• LogD (pH = 7.4): 0.9859348
• Log P: 0.985935
• 摩尔折射率: 87.0946 cm^3
• 极化性: 34.576393 Å^3
• 极化表面积: 82.27 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: 2
• Log P: 2.65
• LOG S: -3.82
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4