2-{4-[(dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}acetic acid

• ChemBase编号: 234269
• 分子式: C14H15NO4
• 平均质量: 261.2732
• 单一同位素质量: 261.10010797
• SMILES: c1(c(onc1C)C)COc1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)OCc1c(C)noc1C
• InChI: InChI=1S/C14H15NO4/c1-9-13(10(2)19-15-9)8-18-12-5-3-11(4-6-12)7-14(16)17/h3-6H,7-8H2,1-2H3,(H,16,17)
• InChIKey: QTWBJTKURXHFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}acetic acid
• IUPAC传统名: {4-[(dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}acetic acid
• 别名: {4-[(3,5-dimethylisoxazol-4-yl)methoxy]phenyl}acetic acid

登记号

• MDL号: MFCD05267698
• PubChem SID: 164290179
• PubChem CID: 2097984

理论计算性质

• Acid pKa: 3.3641572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2604049
• LogD (pH = 7.4): -1.5413308
• Log P: 1.7499211
• 摩尔折射率: 69.6246 cm^3
• 极化性: 26.180779 Å^3
• 极化表面积: 72.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 138 - 140°C
• 疏水性(logP): 1.518

产品相关信息

• 纯度: 95%