5-{[5-(2,5-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1-methylpyrrolidin-2-one

• ChemBase编号: 863403
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: c1(n(cnc1c1ccccc1)CC1N(C(=O)CC1)C)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1n(cnc1c1ccccc1)CC1CCC(=O)N1C)C
• InChI: InChI=1S/C23H25N3O/c1-16-9-10-17(2)20(13-16)23-22(18-7-5-4-6-8-18)24-15-26(23)14-19-11-12-21(27)25(19)3/h4-10,13,15,19H,11-12,14H2,1-3H3
• InChIKey: ZWDCEGRHMKOHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(2,5-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1-methylpyrrolidin-2-one
• IUPAC传统名: 5-{[5-(2,5-dimethylphenyl)-4-phenylimidazol-1-yl]methyl}-1-methylpyrrolidin-2-one
• 别名: 5-{[5-(2,5-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1-methylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9943297
• LogD (pH = 7.4): 4.2334986
• Log P: 4.2379055
• 摩尔折射率: 108.6256 cm^3
• 极化性: 44.205845 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.04
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4