N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-4-sulfamoylbutanamide

• ChemBase编号: 544015
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCCS(=O)(=O)N)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCCS(=O)(=O)N)C
• InChI: InChI=1S/C17H25N3O3S/c1-4-15-12(3)14-9-11(2)8-13(17(14)20-15)10-19-16(21)6-5-7-24(18,22)23/h8-9,20H,4-7,10H2,1-3H3,(H,19,21)(H2,18,22,23)
• InChIKey: PRVLMLZCCVNEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-4-sulfamoylbutanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-4-sulfamoylbutanamide
• 别名: 4-(aminosulfonyl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 11.7009115
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6094917
• LogD (pH = 7.4): 1.6094728
• Log P: 1.6094921
• 摩尔折射率: 95.9038 cm^3
• 极化性: 38.38009 Å^3
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.6
• LOG S: -3.13
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 7