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

• ChemBase编号: 412125
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCCS(=O)(=O)N)C)c1ccccc1
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)CCCS(=O)(=O)N
• InChI: InChI=1S/C21H25N3O3S/c1-14-11-17(13-23-19(25)9-6-10-28(22,26)27)21-18(12-14)15(2)20(24-21)16-7-4-3-5-8-16/h3-5,7-8,11-12,24H,6,9-10,13H2,1-2H3,(H,23,25)(H2,22,26,27)
• InChIKey: VIKCWIAKAKUHFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.700895
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4546344
• LogD (pH = 7.4): 2.4546156
• Log P: 2.4546347
• 摩尔折射率: 111.2438 cm^3
• 极化性: 45.729244 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: 2.51
• LOG S: -4.26
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 7