5-methyl-4-{[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylic acid

• ChemBase编号: 187234
• 分子式: C23H18O6
• 平均质量: 390.38542
• 单一同位素质量: 390.1103383
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCc1cc(oc1C)C(=O)O
• Canonical SMILES: O=c1oc2c(C)c(OCc3cc(oc3C)C(=O)O)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C23H18O6/c1-13-19(27-12-16-10-20(23(25)26)28-14(16)2)9-8-17-18(11-21(24)29-22(13)17)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,25,26)
• InChIKey: XQJGEJVSJJJWJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylic acid
• IUPAC传统名: 5-methyl-4-{[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]methyl}furan-2-carboxylic acid

登记号

• PubChem SID: 164243144
• PubChem CID: 1313063

理论计算性质

• Acid pKa: 3.1544893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.894247
• LogD (pH = 7.4): 0.76106197
• Log P: 4.2141724
• 摩尔折射率: 116.0151 cm^3
• 极化性: 40.140583 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