N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 399283
• 分子式: C18H18F3N3O4
• 平均质量: 397.3484296
• 单一同位素质量: 397.12494073
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O4/c1-2-24-8-12(7-16(24)25)22-17(26)14-9-28-15(23-14)10-27-13-5-3-4-11(6-13)18(19,20)21/h3-6,9,12H,2,7-8,10H2,1H3,(H,22,26)
• InChIKey: SIIHIHOIEDGTNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.314385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4935763
• LogD (pH = 7.4): 1.4935716
• Log P: 1.4935763
• 摩尔折射率: 91.5964 cm^3
• 极化性: 34.132317 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.85
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6