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

• ChemBase编号: 841739
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: S(=O)(=O)(NCc1c2[nH]c(c(c2cc(c1)C)C)c1ccccc1)C(C)C
• Canonical SMILES: Cc1cc(CNS(=O)(=O)C(C)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c1-13(2)25(23,24)21-12-17-10-14(3)11-18-15(4)19(22-20(17)18)16-8-6-5-7-9-16/h5-11,13,21-22H,12H2,1-4H3
• InChIKey: SJVFCVYWYPEQJY-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]propane-2-sulfonamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]propane-2-sulfonamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]propane-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.370577
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1834917
• LogD (pH = 7.4): 4.183451
• Log P: 4.183492
• 摩尔折射率: 103.1738 cm^3
• 极化性: 42.731167 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: 4.46
• LOG S: -5.61
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4