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

• ChemBase编号: 407879
• 分子式: C19H19FN2O2S
• 平均质量: 358.4297632
• 单一同位素质量: 358.11512708
• SMILES: S(=O)(=O)(C1CC1)NCc1cc2c(c([nH]c2cc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C19H19FN2O2S/c1-12-17-10-13(11-21-25(23,24)16-7-8-16)2-9-18(17)22-19(12)14-3-5-15(20)6-4-14/h2-6,9-10,16,21-22H,7-8,11H2,1H3
• InChIKey: LAKYRFLGLYLUME-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}cyclopropanesulfonamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}cyclopropanesulfonamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.242215
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5049539
• LogD (pH = 7.4): 3.504899
• Log P: 3.5049543
• 摩尔折射率: 96.3928 cm^3
• 极化性: 39.819588 Å^3
• 极化表面积: 61.96 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: 2
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.73
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4