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

• ChemBase编号: 774640
• 分子式: C22H24ClN3O
• 平均质量: 381.89846
• 单一同位素质量: 381.16079008
• SMILES: c1(n(ccn1)CC)CN(C(=O)CC(c1c(Cl)cccc1)c1ccccc1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)CC(c1ccccc1Cl)c1ccccc1)C
• InChI: InChI=1S/C22H24ClN3O/c1-3-26-14-13-24-21(26)16-25(2)22(27)15-19(17-9-5-4-6-10-17)18-11-7-8-12-20(18)23/h4-14,19H,3,15-16H2,1-2H3
• InChIKey: XIGBLGGBBJUFGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-3-phenylpropanamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-3-phenylpropanamide
• 别名: 3-(2-chlorophenyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): 3.4460652
• LogD (pH = 7.4): 3.9638264
• Log P: 3.9804935
• 摩尔折射率: 109.5703 cm^3
• 极化性: 42.20859 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: 3.59
• LOG S: -5.75
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6