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

• ChemBase编号: 613098
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: c1(n(ccn1)C)CCNC(=O)CC(c1c(Cl)cccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1ccccc1)NCCc1nccn1C
• InChI: InChI=1S/C21H22ClN3O/c1-25-14-13-23-20(25)11-12-24-21(26)15-18(16-7-3-2-4-8-16)17-9-5-6-10-19(17)22/h2-10,13-14,18H,11-12,15H2,1H3,(H,24,26)
• InChIKey: CUDZUCHPGAKVSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.058973
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9167292
• LogD (pH = 7.4): 3.6006958
• Log P: 3.6370223
• 摩尔折射率: 104.6244 cm^3
• 极化性: 40.367443 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.59
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7