2-[5-(4-acetylphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylbutanamide

• ChemBase编号: 829876
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(=O)C)cc1)C(C(=O)NC)CC
• Canonical SMILES: CCC(n1cnc(c1c1ccc(cc1)C(=O)C)c1ccccc1)C(=O)NC
• InChI: InChI=1S/C22H23N3O2/c1-4-19(22(27)23-3)25-14-24-20(17-8-6-5-7-9-17)21(25)18-12-10-16(11-13-18)15(2)26/h5-14,19H,4H2,1-3H3,(H,23,27)
• InChIKey: LPJKKXTWALXYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-acetylphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylbutanamide
• IUPAC传统名: 2-[5-(4-acetylphenyl)-4-phenylimidazol-1-yl]-N-methylbutanamide
• 别名: 2-[5-(4-acetylphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.377361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0237024
• LogD (pH = 7.4): 3.2190604
• Log P: 3.222405
• 摩尔折射率: 105.9116 cm^3
• 极化性: 43.256203 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.51
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6