5-{[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylic acid

• ChemBase编号: 187689
• 分子式: C17H14O6
• 平均质量: 314.28946
• 单一同位素质量: 314.07903817
• SMILES: c1(=O)c(c(c2c(o1)cc(OCc1oc(C(=O)O)cc1)cc2)C)C
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C17H14O6/c1-9-10(2)17(20)23-15-7-11(3-5-13(9)15)21-8-12-4-6-14(22-12)16(18)19/h3-7H,8H2,1-2H3,(H,18,19)
• InChIKey: FREFMQGLULKGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{[(3,4-dimethyl-2-oxochromen-7-yl)oxy]methyl}furan-2-carboxylic acid

登记号

• PubChem SID: 164243599
• PubChem CID: 751253

理论计算性质

• Acid pKa: 3.1123633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32377625
• LogD (pH = 7.4): -0.7766945
• Log P: 2.6829371
• 摩尔折射率: 80.7881 cm^3
• 极化性: 30.757637 Å^3
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 4
• 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