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

• ChemBase编号: 33790
• 分子式: C12H14N2O4
• 平均质量: 250.25056
• 单一同位素质量: 250.09535694
• SMILES: c1(c(Cc2c(onc2C)C)c(on1)CC)C(=O)O
• Canonical SMILES: CCc1onc(c1Cc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C12H14N2O4/c1-4-10-9(11(12(15)16)14-18-10)5-8-6(2)13-17-7(8)3/h4-5H2,1-3H3,(H,15,16)
• InChIKey: DPORKVGKYHVVCP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12026940
• PubChem SID: 160997097
• PubChem CID: 25219364

理论计算性质

• Acid pKa: 3.694817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08265109
• LogD (pH = 7.4): -1.4186474
• Log P: 1.8905791
• 摩尔折射率: 64.9783 cm^3
• 极化性: 23.274055 Å^3
• 极化表面积: 89.36 Å^2
• 可自由旋转的化学键: 4
• 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