5-methoxy-1-methyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 508770
• 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)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C23H27N3O2/c1-25-21-9-8-20(28-2)13-19(21)14-22(25)23(27)24-15-17-6-5-7-18(12-17)16-26-10-3-4-11-26/h5-9,12-14H,3-4,10-11,15-16H2,1-2H3,(H,24,27)
• InChIKey: SGBGPGIFNYRNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[3-(1-pyrrolidinylmethyl)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.96018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11150627
• LogD (pH = 7.4): 1.3348775
• Log P: 3.2039974
• 摩尔折射率: 113.0533 cm^3
• 极化性: 44.112293 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: 2.79
• LOG S: -4.33
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6