3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase编号: 283736
• 分子式: C12H13NO5
• 平均质量: 251.23532
• 单一同位素质量: 251.07937252
• SMILES: N1=C(CC(O1)C(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1=NOC(C1)C(=O)O
• InChI: InChI=1S/C12H13NO5/c1-16-9-4-3-7(5-10(9)17-2)8-6-11(12(14)15)18-13-8/h3-5,11H,6H2,1-2H3,(H,14,15)
• InChIKey: HLGNBTCMVOSESQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• 别名: 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

登记号

• MDL号: MFCD09701792
• PubChem SID: 180669267
• PubChem CID: 23301482

理论计算性质

• 极化表面积: 77.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.6583276
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2516985
• LogD (pH = 7.4): -2.2451856
• Log P: 0.24527203
• 摩尔折射率: 61.6614 cm^3
• 极化性: 24.018894 Å^3

分子性质

理化性质

• 疏水性(logP): 1.534

产品相关信息

• 纯度: 95%