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

• ChemBase编号: 380246
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: C(=O)(CC(c1c(Cl)cccc1)c1ccccc1)N(CCn1cncc1)C
• Canonical SMILES: O=C(N(CCn1cncc1)C)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C21H22ClN3O/c1-24(13-14-25-12-11-23-16-25)21(26)15-19(17-7-3-2-4-8-17)18-9-5-6-10-20(18)22/h2-12,16,19H,13-15H2,1H3
• InChIKey: PSHPYLGWVNEXFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.096052
• LogD (pH = 7.4): 3.5603895
• Log P: 3.6277668
• 摩尔折射率: 104.9711 cm^3
• 极化性: 40.448956 Å^3
• 极化表面积: 38.13 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: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.86
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7