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

• ChemBase编号: 187916
• 分子式: C17H14O6
• 平均质量: 314.28946
• 单一同位素质量: 314.07903817
• SMILES: c1(oc(c(c1)COc1cc2oc(=O)cc(c2cc1)C)C)C(=O)O
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCc1cc(oc1C)C(=O)O
• InChI: InChI=1S/C17H14O6/c1-9-5-16(18)23-14-7-12(3-4-13(9)14)21-8-11-6-15(17(19)20)22-10(11)2/h3-7H,8H2,1-2H3,(H,19,20)
• InChIKey: DCTRURMZCPIWII-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243826
• PubChem CID: 2055782

理论计算性质

• Acid pKa: 3.1544893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24702175
• LogD (pH = 7.4): -0.8861634
• Log P: 2.566947
• 摩尔折射率: 81.7032 cm^3
• 极化性: 30.684816 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