5-methoxy-1-methyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 680077
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(CN1CCCC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C23H27N3O2/c1-25-21-11-10-19(28-2)14-18(21)15-22(25)23(27)24-20(16-26-12-6-7-13-26)17-8-4-3-5-9-17/h3-5,8-11,14-15,20H,6-7,12-13,16H2,1-2H3,(H,24,27)
• InChIKey: UTZDGXWXIHVOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[1-phenyl-2-(1-pyrrolidinyl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.032444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58106726
• LogD (pH = 7.4): 2.3495421
• Log P: 3.3410122
• 摩尔折射率: 112.1999 cm^3
• 极化性: 44.116676 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.49
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6