1-[(2-methoxyphenyl)methyl]-4-(5-methyl-4-phenyl-1H-imidazol-2-yl)pyrrolidin-2-one

• ChemBase编号: 743565
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c([nH]c(c1c1ccccc1)C)C1CN(C(=O)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CC1=O)c1nc(c([nH]1)C)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-15-21(16-8-4-3-5-9-16)24-22(23-15)18-12-20(26)25(14-18)13-17-10-6-7-11-19(17)27-2/h3-11,18H,12-14H2,1-2H3,(H,23,24)
• InChIKey: DNORZGHRDAPMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-4-(5-methyl-4-phenyl-1H-imidazol-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-4-(4-methyl-5-phenyl-3H-imidazol-2-yl)pyrrolidin-2-one
• 别名: 1-(2-methoxybenzyl)-4-(5-methyl-4-phenyl-1H-imidazol-2-yl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.51028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4746237
• LogD (pH = 7.4): 3.0086064
• Log P: 3.0233438
• 摩尔折射率: 105.04 cm^3
• 极化性: 41.671482 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.7
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5