5-{[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylic acid

• ChemBase编号: 187765
• 分子式: C17H14O6
• 平均质量: 314.28946
• 单一同位素质量: 314.07903817
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1oc(C(=O)O)cc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C17H14O6/c1-2-10-7-16(18)23-15-8-11(3-5-13(10)15)21-9-12-4-6-14(22-12)17(19)20/h3-8H,2,9H2,1H3,(H,19,20)
• InChIKey: FKVXJHHQXPZHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{[(4-ethyl-2-oxochromen-7-yl)oxy]methyl}furan-2-carboxylic acid

登记号

• PubChem SID: 164243675
• PubChem CID: 705665

理论计算性质

• Acid pKa: 3.1123633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37279442
• LogD (pH = 7.4): -0.72767633
• Log P: 2.7319555
• 摩尔折射率: 81.032 cm^3
• 极化性: 30.757751 Å^3
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds