3-(4-chlorophenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 442869
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: n1c([nH]cc1C)CN(C(=O)CC(c1ccc(cc1)Cl)c1ccccc1)C
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C21H22ClN3O/c1-15-13-23-20(24-15)14-25(2)21(26)12-19(16-6-4-3-5-7-16)17-8-10-18(22)11-9-17/h3-11,13,19H,12,14H2,1-2H3,(H,23,24)
• InChIKey: DPRRJDBJYYVGCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-chlorophenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide
• 别名: 3-(4-chlorophenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.999562
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9028943
• LogD (pH = 7.4): 3.5121639
• Log P: 3.5313797
• 摩尔折射率: 104.5165 cm^3
• 极化性: 40.367485 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.49
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6