N-(3-hydroxyphenyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 311380
• 分子式: C11H10N2O3
• 平均质量: 218.2087
• 单一同位素质量: 218.06914219
• SMILES: c1(noc(c1)C)C(=O)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C11H10N2O3/c1-7-5-10(13-16-7)11(15)12-8-3-2-4-9(14)6-8/h2-6,14H,1H3,(H,12,15)
• InChIKey: GEFKRASWMFTFSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxyphenyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-hydroxyphenyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(3-hydroxyphenyl)-5-methyl-3-isoxazolecarboxamide

登记号

• CAS号: 688051-07-2
• MDL号: MFCD08691757

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7114396
• LogD (pH = 7.4): 1.7049993
• Log P: 1.7115223
• 摩尔折射率: 59.7921 cm^3
• 极化性: 21.350918 Å^3
• 极化表面积: 75.36 Å^2