4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 408529
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(C2CN(C(=O)C2)CC(C)C)[nH]cc1c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C19H25N3O2/c1-4-24-16-7-5-14(6-8-16)17-10-20-19(21-17)15-9-18(23)22(12-15)11-13(2)3/h5-8,10,13,15H,4,9,11-12H2,1-3H3,(H,20,21)
• InChIKey: LTQMQJNVJGGSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1-isobutyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.282138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4504185
• LogD (pH = 7.4): 2.6960871
• Log P: 2.7004206
• 摩尔折射率: 93.7705 cm^3
• 极化性: 37.667694 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.43
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6