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

• ChemBase编号: 780935
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c([nH]c(c1c1ccc(cc1)OC)C)C1CN(C(=O)C1)C(C)C
• Canonical SMILES: COc1ccc(cc1)c1nc([nH]c1C)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C18H23N3O2/c1-11(2)21-10-14(9-16(21)22)18-19-12(3)17(20-18)13-5-7-15(23-4)8-6-13/h5-8,11,14H,9-10H2,1-4H3,(H,19,20)
• InChIKey: CWWZVDYJVOMCNS-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-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-isopropyl-4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-isopropyl-4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-2-pyrrolidinone

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): 1.5215362
• LogD (pH = 7.4): 2.0574157
• Log P: 2.0722537
• 摩尔折射率: 89.5948 cm^3
• 极化性: 35.743572 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.64
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4