2-(dimethylamino)-N-(1H-indol-4-ylmethyl)-2-(3-methylphenyl)acetamide

• ChemBase编号: 731033
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(C(C(=O)NCc2c3c([nH]cc3)ccc2)N(C)C)cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1cccc2c1cc[nH]2)N(C)C
• InChI: InChI=1S/C20H23N3O/c1-14-6-4-7-15(12-14)19(23(2)3)20(24)22-13-16-8-5-9-18-17(16)10-11-21-18/h4-12,19,21H,13H2,1-3H3,(H,22,24)
• InChIKey: GZPLPBYRJXEFKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1H-indol-4-ylmethyl)-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(1H-indol-4-ylmethyl)-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(1H-indol-4-ylmethyl)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.526216
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5018046
• LogD (pH = 7.4): 3.0765967
• Log P: 3.3579721
• 摩尔折射率: 97.8898 cm^3
• 极化性: 38.895924 Å^3
• 极化表面积: 48.13 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: 2
• Log P: 3.4
• LOG S: -4.45
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5