1,7-dimethyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 553266
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCc1cc(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C22H25N3O/c1-16-7-5-9-18-14-20(24(2)21(16)18)22(26)23-15-17-8-6-10-19(13-17)25-11-3-4-12-25/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,23,26)
• InChIKey: YFVNHAVLJCSNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 1,7-dimethyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}indole-2-carboxamide
• 别名: 1,7-dimethyl-N-[3-(1-pyrrolidinyl)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.08634
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9483342
• LogD (pH = 7.4): 4.040427
• Log P: 4.041737
• 摩尔折射率: 107.5172 cm^3
• 极化性: 41.148106 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.77
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4