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

• ChemBase编号: 486450
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)[nH]cc1c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)c1c[nH]c(n1)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C18H23N3O/c1-11(2)21-10-14(8-17(21)22)18-19-9-16(20-18)15-6-5-12(3)7-13(15)4/h5-7,9,11,14H,8,10H2,1-4H3,(H,19,20)
• InChIKey: MLCXALXEEKHVCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.266552
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8106647
• LogD (pH = 7.4): 3.052953
• Log P: 3.0572064
• 摩尔折射率: 88.0643 cm^3
• 极化性: 35.012596 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.41
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3