5-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 170700
• 分子式: C12H9F3N2O3
• 平均质量: 286.2066696
• 单一同位素质量: 286.05652682
• SMILES: c1noc(c1C(=O)Nc1ccc(cc1)C(F)(F)F)CO
• Canonical SMILES: OCc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c13-12(14,15)7-1-3-8(4-2-7)17-11(19)9-5-16-20-10(9)6-18/h1-5,18H,6H2,(H,17,19)
• InChIKey: PDBLFERZFMEGMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
• 别名: 5-(Hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-4-isoxazolecarboxamide; 5-Hydroxy Leflunomide (Metabolite M2)

登记号

• CAS号: 1058722-46-5
• PubChem SID: 164226610
• PubChem CID: 71749089

理论计算性质

• Acid pKa: 10.014507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4601632
• LogD (pH = 7.4): 1.4591746
• Log P: 1.4601759
• 摩尔折射率: 65.7006 cm^3
• 极化性: 22.780914 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H943760

5-Hydroxy Leflunomide is a metabolite of Leflunomide (L322750).

参考文献

• Chan, E.C. et al.: Drug Metab. Lett., 1, 299 (2007)
• Chan, E.C.Y. et al.: Rap. Comm. Mass Spec., 23, 384 (2007)