4-{[(dimethyl-1,2-oxazol-4-yl)methoxy]methyl}-5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 33789
• 分子式: C12H14N2O5
• 平均质量: 266.24996
• 单一同位素质量: 266.09027156
• SMILES: c1(c(c(on1)C)COCc1c(onc1C)C)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1COCc1c(C)noc1C)C
• InChI: InChI=1S/C12H14N2O5/c1-6-9(7(2)18-13-6)4-17-5-10-8(3)19-14-11(10)12(15)16/h4-5H2,1-3H3,(H,15,16)
• InChIKey: HGZHUHOJDTZSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(dimethyl-1,2-oxazol-4-yl)methoxy]methyl}-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 4-{[(dimethyl-1,2-oxazol-4-yl)methoxy]methyl}-5-methyl-1,2-oxazole-3-carboxylic acid
• 别名: 4-{[(3,5-Dimethylisoxazol-4-yl)methoxy]methyl}-5-methylisoxazole-3-carboxylic acid

登记号

• MDL号: MFCD12026939
• PubChem SID: 160997096
• PubChem CID: 25219363

理论计算性质

• Acid pKa: 3.8715026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7581477
• LogD (pH = 7.4): -2.3523207
• Log P: 0.8765125
• 摩尔折射率: 66.8968 cm^3
• 极化性: 24.09876 Å^3
• 极化表面积: 98.59 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