4-[(dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoic acid

• ChemBase编号: 123164
• 分子式: C14H15NO5
• 平均质量: 277.2726
• 单一同位素质量: 277.09502259
• SMILES: c1(c(onc1C)C)COc1c(cc(C(=O)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C14H15NO5/c1-8-11(9(2)20-15-8)7-19-12-5-4-10(14(16)17)6-13(12)18-3/h4-6H,7H2,1-3H3,(H,16,17)
• InChIKey: APEFXJUOGYEBEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoic acid
• IUPAC传统名: 4-[(dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoic acid
• 别名: 4-((3,5-dimethylisoxazol-4-yl)methoxy)-3-methoxybenzoic acid; 4-(3,5-Dimethyl-isoxazol-4-ylmethoxy)-3-methoxy-benzoic acid

登记号

• MDL号: MFCD03988204
• PubChem SID: 162217517
• PubChem CID: 2433161

理论计算性质

• Acid pKa: 4.133419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35273537
• LogD (pH = 7.4): -1.3427261
• Log P: 1.7354362
• 摩尔折射率: 72.0364 cm^3
• 极化性: 26.877588 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

理化性质

• 熔点: 216 - 218°C
• 疏水性(logP): 1.85

产品相关信息

• 纯度: 95%