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

• ChemBase编号: 311382
• 分子式: C11H10N2O3
• 平均质量: 218.2087
• 单一同位素质量: 218.06914219
• SMILES: c1(C(=O)Nc2cc(O)ccc2)onc(c1)C
• Canonical SMILES: Oc1cccc(c1)NC(=O)c1onc(c1)C
• InChI: InChI=1S/C11H10N2O3/c1-7-5-10(16-13-7)11(15)12-8-3-2-4-9(14)6-8/h2-6,14H,1H3,(H,12,15)
• InChIKey: YDKYDNXYHUEWEO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 64384-94-7
• MDL号: MFCD08106053

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1773955
• LogD (pH = 7.4): 1.170707
• Log P: 1.177482
• 摩尔折射率: 59.4834 cm^3
• 极化性: 21.347647 Å^3
• 极化表面积: 75.36 Å^2