5-ethyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 614514
• 分子式: C18H18F3N3O3
• 平均质量: 381.3490296
• 单一同位素质量: 381.13002611
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c(C(F)(F)F)cccc3)C2)c(onc1)CC
• Canonical SMILES: CCc1oncc1C(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O3/c1-2-15-13(8-22-27-15)17(26)23-12-7-16(25)24(10-12)9-11-5-3-4-6-14(11)18(19,20)21/h3-6,8,12H,2,7,9-10H2,1H3,(H,23,26)
• InChIKey: UVXGMZSCXPPZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1,2-oxazole-4-carboxamide
• 别名: 5-ethyl-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]pyrrolidin-3-yl}isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.303213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9801601
• LogD (pH = 7.4): 1.9801601
• Log P: 1.9801606
• 摩尔折射率: 91.8359 cm^3
• 极化性: 33.305386 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.2
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6