4-(4-methoxyphenoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 33647
• 分子式: C13H13NO5
• 平均质量: 263.24602
• 单一同位素质量: 263.07937252
• SMILES: c1(c(c(on1)C)COc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)OCc1c(C)onc1C(=O)O
• InChI: InChI=1S/C13H13NO5/c1-8-11(12(13(15)16)14-19-8)7-18-10-5-3-9(17-2)4-6-10/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: CZSXZFGMQBPXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 4-(4-methoxyphenoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• 别名: 4-[(4-Methoxyphenoxy)methyl]-5-methylisoxazole-3-carboxylic acid

登记号

• MDL号: MFCD06805578
• PubChem SID: 160996954
• PubChem CID: 19623166

理论计算性质

• Acid pKa: 3.8695574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35486534
• LogD (pH = 7.4): -1.2391368
• Log P: 1.9899163
• 摩尔折射率: 67.0729 cm^3
• 极化性: 25.141258 Å^3
• 极化表面积: 81.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false