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

• ChemBase编号: 187688
• 分子式: C22H16O6
• 平均质量: 376.35884
• 单一同位素质量: 376.09468823
• SMILES: c1(c2c(oc(=O)c1)cc(OCc1cc(oc1C)C(=O)O)cc2)c1ccccc1
• Canonical SMILES: O=c1oc2cc(OCc3cc(oc3C)C(=O)O)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C22H16O6/c1-13-15(9-20(27-13)22(24)25)12-26-16-7-8-17-18(14-5-3-2-4-6-14)11-21(23)28-19(17)10-16/h2-11H,12H2,1H3,(H,24,25)
• InChIKey: HEGBJLYFFFHNEM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243598
• PubChem CID: 1311652

理论计算性质

• Acid pKa: 3.1544893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3808258
• LogD (pH = 7.4): 0.24764055
• Log P: 3.7007508
• 摩尔折射率: 110.9739 cm^3
• 极化性: 38.377922 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: Rare Derivatives of Natural Compounds