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

• ChemBase编号: 389113
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(n(cnc1c1ccccc1)CC1N(C(=O)CC1)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1n(cnc1c1ccccc1)CC1CCC(=O)N1C)OC
• InChI: InChI=1S/C23H25N3O3/c1-25-17(9-12-21(25)27)14-26-15-24-22(16-7-5-4-6-8-16)23(26)19-13-18(28-2)10-11-20(19)29-3/h4-8,10-11,13,15,17H,9,12,14H2,1-3H3
• InChIKey: RWTTZNKBOAXUDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7438247
• LogD (pH = 7.4): 2.8933427
• Log P: 2.8957205
• 摩尔折射率: 111.4696 cm^3
• 极化性: 45.636147 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.03
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6