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

• ChemBase编号: 555500
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1cc(N(C)C)ccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1cccc(c1)N(C)C
• InChI: InChI=1S/C20H23N3O2/c1-22(2)16-7-5-6-14(10-16)13-21-20(24)19-12-15-11-17(25-4)8-9-18(15)23(19)3/h5-12H,13H2,1-4H3,(H,21,24)
• InChIKey: BKKNIOZOWTUEOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.896206
• LogD (pH = 7.4): 2.9639118
• Log P: 2.964847
• 摩尔折射率: 101.3982 cm^3
• 极化性: 38.919666 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.15
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5