N-[(5-chloro-1H-indol-2-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase编号: 864339
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: [nH]1c(cc2c1ccc(c2)Cl)CNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1cc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C20H22ClN3O/c1-13-6-4-5-7-17(13)19(24(2)3)20(25)22-12-16-11-14-10-15(21)8-9-18(14)23-16/h4-11,19,23H,12H2,1-3H3,(H,22,25)
• InChIKey: LGDGWAYKMQDHRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-indol-2-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-[(5-chloro-1H-indol-2-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• 别名: N-[(5-chloro-1H-indol-2-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.438016
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9832199
• LogD (pH = 7.4): 3.5789857
• Log P: 3.8820179
• 摩尔折射率: 102.5721 cm^3
• 极化性: 40.706863 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: 4.19
• LOG S: -5.37
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5