2-(dimethylamino)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(2-methylphenyl)acetamide

• ChemBase编号: 448360
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)C(c2c(C)cccc2)N(C)C)cc1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1ccc(cc1)n1ccnc1C)C
• InChI: InChI=1S/C22H26N4O/c1-16-7-5-6-8-20(16)21(25(3)4)22(27)24-15-18-9-11-19(12-10-18)26-14-13-23-17(26)2/h5-14,21H,15H2,1-4H3,(H,24,27)
• InChIKey: DLBWNMHJHAAMGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.420167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29442212
• LogD (pH = 7.4): 2.7081761
• Log P: 3.1454394
• 摩尔折射率: 119.1924 cm^3
• 极化性: 42.504963 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6