2-{1-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 729214
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(n(CC(c2c(Cl)cccc2)N(C)C)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: Clc1ccccc1C(N(C)C)Cn1ccnc1c1ccccc1C(=O)O
• InChI: InChI=1S/C20H20ClN3O2/c1-23(2)18(16-9-5-6-10-17(16)21)13-24-12-11-22-19(24)14-7-3-4-8-15(14)20(25)26/h3-12,18H,13H2,1-2H3,(H,25,26)
• InChIKey: AOFLLZXCFFRMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-{1-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]imidazol-2-yl}benzoic acid
• 别名: 2-{1-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0118113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0921187
• LogD (pH = 7.4): 1.4909856
• Log P: 1.5471729
• 摩尔折射率: 113.374 cm^3
• 极化性: 40.00446 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.78
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6