N-[1-(4-methanesulfonylphenyl)propyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 718758
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)c2cc3n(ccc3cc2)C)CC)cc1)C
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C20H22N2O3S/c1-4-18(14-7-9-17(10-8-14)26(3,24)25)21-20(23)16-6-5-15-11-12-22(2)19(15)13-16/h5-13,18H,4H2,1-3H3,(H,21,23)
• InChIKey: TYSXFKYUBXOHJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)propyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)propyl]-1-methylindole-6-carboxamide
• 别名: 1-methyl-N-{1-[4-(methylsulfonyl)phenyl]propyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.979301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8738792
• LogD (pH = 7.4): 2.8738792
• Log P: 2.8738794
• 摩尔折射率: 103.5753 cm^3
• 极化性: 41.217556 Å^3
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 5