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

• ChemBase编号: 446045
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c([nH]c(c1c1ccc(cc1)OC)C)C1CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)c1nc([nH]c1C)C1CC(=O)N(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H25N3O2/c1-15-4-6-17(7-5-15)13-26-14-19(12-21(26)27)23-24-16(2)22(25-23)18-8-10-20(28-3)11-9-18/h4-11,19H,12-14H2,1-3H3,(H,24,25)
• InChIKey: ZQQZFKYEIIQVFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.607934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.986048
• LogD (pH = 7.4): 3.521927
• Log P: 3.5367653
• 摩尔折射率: 110.0812 cm^3
• 极化性: 43.435635 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: 2.79
• LOG S: -4.32
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5