N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]methanesulfonamide

• ChemBase编号: 498713
• 分子式: C17H17ClN2O2S
• 平均质量: 348.84708
• 单一同位素质量: 348.06992647
• SMILES: c1([nH]c2c(c1C)cc(cc2CNS(=O)(=O)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNS(=O)(=O)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C17H17ClN2O2S/c1-11-15-9-14(18)8-13(10-19-23(2,21)22)17(15)20-16(11)12-6-4-3-5-7-12/h3-9,19-20H,10H2,1-2H3
• InChIKey: BMUDOKQONCRWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]methanesulfonamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]methanesulfonamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.045085
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1963532
• LogD (pH = 7.4): 3.1962671
• Log P: 3.1963542
• 摩尔折射率: 93.5224 cm^3
• 极化性: 39.090557 Å^3
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.9
• LOG S: -5.07
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3