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

• ChemBase编号: 344602
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: C(=O)(CC(c1cc(Cl)ccc1)c1ccccc1)N(CCn1cncc1)C
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)N(CCn1cncc1)C
• InChI: InChI=1S/C21H22ClN3O/c1-24(12-13-25-11-10-23-16-25)21(26)15-20(17-6-3-2-4-7-17)18-8-5-9-19(22)14-18/h2-11,14,16,20H,12-13,15H2,1H3
• InChIKey: VSGFMEVGCZJIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-3-phenylpropanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-[2-(imidazol-1-yl)ethyl]-N-methyl-3-phenylpropanamide
• 别名: 3-(3-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: 40.445698 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: 2
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.96
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7