N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-sulfamoylbutanamide

• ChemBase编号: 753717
• 分子式: C20H22FN3O3S
• 平均质量: 403.4703832
• 单一同位素质量: 403.1365908
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCCS(=O)(=O)N)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F)CCCS(=O)(=O)N
• InChI: InChI=1S/C20H22FN3O3S/c1-13-17-11-14(12-23-19(25)3-2-10-28(22,26)27)4-9-18(17)24-20(13)15-5-7-16(21)8-6-15/h4-9,11,24H,2-3,10,12H2,1H3,(H,23,25)(H2,22,26,27)
• InChIKey: BQIJDDBXQFLUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-sulfamoylbutanamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-sulfamoylbutanamide
• 别名: 4-(aminosulfonyl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 11.700848
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.083915
• LogD (pH = 7.4): 2.0838962
• Log P: 2.0839152
• 摩尔折射率: 106.419 cm^3
• 极化性: 43.593395 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: 1.99
• LOG S: -3.84
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 7