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

• ChemBase编号: 629372
• 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)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O3/c1-2-14-16(22-10-27-14)17(26)23-12-7-15(25)24(9-12)8-11-5-3-4-6-13(11)18(19,20)21/h3-6,10,12H,2,7-9H2,1H3,(H,23,26)
• InChIKey: NREFGJDFYGFLGC-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)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.308978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9433569
• LogD (pH = 7.4): 1.9433569
• Log P: 1.9433569
• 摩尔折射率: 90.7313 cm^3
• 极化性: 33.305866 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: 2.9
• LOG S: -3.72
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4