5-methoxy-1-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 778578
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O4S/c1-19-15-6-5-14(24-2)11-13(15)12-16(19)17(21)18-7-10-25(22,23)20-8-3-4-9-20/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,21)
• InChIKey: RGILPEKUWPZYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[2-(1-pyrrolidinylsulfonyl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.973068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43089437
• LogD (pH = 7.4): 0.43089443
• Log P: 0.43089443
• 摩尔折射率: 95.9131 cm^3
• 极化性: 38.295296 Å^3
• 极化表面积: 80.64 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.79
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5