5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 122032
• 分子式: C12H9NO5
• 平均质量: 247.20356
• 单一同位素质量: 247.04807239
• SMILES: c1(noc(c1)c1cc2c(OCCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H9NO5/c14-12(15)8-6-10(18-13-8)7-1-2-9-11(5-7)17-4-3-16-9/h1-2,5-6H,3-4H2,(H,14,15)
• InChIKey: IKVSBAJCNQWULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid
• 别名: 5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)isoxazole-3-carboxylic acid

登记号

• PubChem SID: 162216385
• PubChem CID: 8022511

理论计算性质

• Acid pKa: 3.9058833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13844214
• LogD (pH = 7.4): -1.7489586
• Log P: 1.4615835
• 摩尔折射率: 60.3553 cm^3
• 极化性: 23.969833 Å^3
• 极化表面积: 81.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true