1-tert-butyl-4-[4-(2,4-difluorophenyl)-5-methyl-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 624577
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: n1c(c([nH]c1C1CN(C(=O)C1)C(C)(C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc([nH]c1C)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C18H21F2N3O/c1-10-16(13-6-5-12(19)8-14(13)20)22-17(21-10)11-7-15(24)23(9-11)18(2,3)4/h5-6,8,11H,7,9H2,1-4H3,(H,21,22)
• InChIKey: RLWSXKFYPIQZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[4-(2,4-difluorophenyl)-5-methyl-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[4-(2,4-difluorophenyl)-5-methyl-1H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-[4-(2,4-difluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -4.76
• 极化表面积: 48.99 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.937369
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3041751
• LogD (pH = 7.4): 2.7838228
• Log P: 2.7959056
• 摩尔折射率: 88.2026 cm^3
• 极化性: 34.39422 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3