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

• ChemBase编号: 187790
• 分子式: C18H16O6
• 平均质量: 328.31604
• 单一同位素质量: 328.09468823
• SMILES: c1(oc(c(c1)COc1cc2oc(=O)cc(c2cc1)CC)C)C(=O)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCc1cc(oc1C)C(=O)O
• InChI: InChI=1S/C18H16O6/c1-3-11-7-17(19)24-15-8-13(4-5-14(11)15)22-9-12-6-16(18(20)21)23-10(12)2/h4-8H,3,9H2,1-2H3,(H,20,21)
• InChIKey: AKGWAINBAUTECY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243700
• PubChem CID: 751252

理论计算性质

• Acid pKa: 3.1544893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6915904
• LogD (pH = 7.4): -0.44159475
• Log P: 3.0115156
• 摩尔折射率: 86.3042 cm^3
• 极化性: 32.51418 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