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

• ChemBase编号: 640880
• 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(c1cc(Cl)ccc1)c1ccccc1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)CC(c1cccc(c1)Cl)c1ccccc1)C
• InChI: InChI=1S/C22H24ClN3O/c1-3-26-13-12-24-21(26)16-25(2)22(27)15-20(17-8-5-4-6-9-17)18-10-7-11-19(23)14-18/h4-14,20H,3,15-16H2,1-2H3
• InChIKey: XLBUQQXYYIGMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-3-phenylpropanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-3-phenylpropanamide
• 别名: 3-(3-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: 42.20533 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: -5.96
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6