5-methyl-4-{[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylic acid

• ChemBase编号: 187864
• 分子式: C19H18O6
• 平均质量: 342.34262
• 单一同位素质量: 342.1103383
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(oc1C)C(=O)O)C)C
• Canonical SMILES: Cc1oc(cc1COc1ccc2c(c1C)oc(=O)c(c2C)C)C(=O)O
• InChI: InChI=1S/C19H18O6/c1-9-10(2)19(22)25-17-11(3)15(6-5-14(9)17)23-8-13-7-16(18(20)21)24-12(13)4/h5-7H,8H2,1-4H3,(H,20,21)
• InChIKey: PCPAEDPPNSEWCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylic acid
• IUPAC传统名: 5-methyl-4-{[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]methyl}furan-2-carboxylic acid

登记号

• PubChem SID: 164243774
• PubChem CID: 751255

理论计算性质

• Acid pKa: 3.1544893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1559936
• LogD (pH = 7.4): 0.02280846
• Log P: 3.4759188
• 摩尔折射率: 91.1015 cm^3
• 极化性: 34.273018 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