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

• ChemBase编号: 513424
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c([nH]c(c1c1ccc(cc1)OC)C)C1CN(C(=O)C1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)c1nc([nH]c1C)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C19H25N3O2/c1-12(2)10-22-11-15(9-17(22)23)19-20-13(3)18(21-19)14-5-7-16(24-4)8-6-14/h5-8,12,15H,9-11H2,1-4H3,(H,20,21)
• InChIKey: JEQQUFXJNWQWMO-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-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 1-isobutyl-4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.607939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9924536
• LogD (pH = 7.4): 2.5283356
• Log P: 2.5431738
• 摩尔折射率: 94.1716 cm^3
• 极化性: 37.587788 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: 1.98
• LOG S: -4.48
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5