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

• ChemBase编号: 641072
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: c1(n(ccn1)CC)CNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: CCn1ccnc1CNC(=O)CC(c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C21H22ClN3O/c1-2-25-12-11-23-20(25)15-24-21(26)14-19(16-7-4-3-5-8-16)17-9-6-10-18(22)13-17/h3-13,19H,2,14-15H2,1H3,(H,24,26)
• InChIKey: LGDVYAQHSVUHIR-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]-3-phenylpropanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-[(1-ethylimidazol-2-yl)methyl]-3-phenylpropanamide
• 别名: 3-(3-chlorophenyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.063659
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2192564
• LogD (pH = 7.4): 3.7399337
• Log P: 3.7568176
• 摩尔折射率: 104.6736 cm^3
• 极化性: 40.36287 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.79
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6