4-[4-(3,4-dimethylphenyl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 402515
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1c(C2CN(C(=O)C2)CC(C)C)[nH]cc1c1cc(c(cc1)C)C
• Canonical SMILES: CC(CN1CC(CC1=O)c1[nH]cc(n1)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C19H25N3O/c1-12(2)10-22-11-16(8-18(22)23)19-20-9-17(21-19)15-6-5-13(3)14(4)7-15/h5-7,9,12,16H,8,10-11H2,1-4H3,(H,20,21)
• InChIKey: FHHDHAJXXTVOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,4-dimethylphenyl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(3,4-dimethylphenyl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 4-[4-(3,4-dimethylphenyl)-1H-imidazol-2-yl]-1-isobutyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.246097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2790928
• LogD (pH = 7.4): 3.5238156
• Log P: 3.5281267
• 摩尔折射率: 92.6411 cm^3
• 极化性: 36.8584 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.76
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4