1-(2-methoxyethyl)-4-{4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyrrolidin-2-one

• ChemBase编号: 736241
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: n1c(C2CN(C(=O)C2)CCOC)[nH]cc1c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COCCN1CC(CC1=O)c1[nH]cc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-25-7-6-23-10-12(8-15(23)24)16-21-9-14(22-16)11-2-4-13(5-3-11)17(18,19)20/h2-5,9,12H,6-8,10H2,1H3,(H,21,22)
• InChIKey: POOBGVNNVPFHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-{4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-{4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-{4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.17586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8398293
• LogD (pH = 7.4): 2.0835657
• Log P: 2.0878537
• 摩尔折射率: 85.8317 cm^3
• 极化性: 33.196003 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: 1.97
• LOG S: -3.52
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5