3-(4-chlorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 658012
• 分子式: C20H20ClN3O
• 平均质量: 353.8453
• 单一同位素质量: 353.12948996
• SMILES: c1(n(ccn1)C)CNC(=O)CC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1nccn1C
• InChI: InChI=1S/C20H20ClN3O/c1-24-12-11-22-19(24)14-23-20(25)13-18(15-5-3-2-4-6-15)16-7-9-17(21)10-8-16/h2-12,18H,13-14H2,1H3,(H,23,25)
• InChIKey: UPAJVFDAQLAXMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
• 别名: 3-(4-chlorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.006729
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8480122
• LogD (pH = 7.4): 3.3820987
• Log P: 3.4000096
• 摩尔折射率: 99.925 cm^3
• 极化性: 38.520493 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.69
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6