N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 523031
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C22H26N4O/c1-17-9-7-8-12-19(17)20(25(2)3)15-24-21(27)16-26-14-13-23-22(26)18-10-5-4-6-11-18/h4-14,20H,15-16H2,1-3H3,(H,24,27)
• InChIKey: PNORNIVYHMPPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.632518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.018955158
• LogD (pH = 7.4): 2.3334043
• Log P: 3.314245
• 摩尔折射率: 119.1577 cm^3
• 极化性: 42.58183 Å^3
• 极化表面积: 50.16 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: 2.97
• LOG S: -4.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7