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

• ChemBase编号: 186484
• 分子式: C16H12O6
• 平均质量: 300.26288
• 单一同位素质量: 300.0633881
• SMILES: c1(oc(c(c1)COc1cc2oc(=O)ccc2cc1)C)C(=O)O
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OCc1cc(oc1C)C(=O)O
• InChI: InChI=1S/C16H12O6/c1-9-11(6-14(21-9)16(18)19)8-20-12-4-2-10-3-5-15(17)22-13(10)7-12/h2-7H,8H2,1H3,(H,18,19)
• InChIKey: ZRNJAOMUWYEWJY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242394
• PubChem CID: 705663

理论计算性质

• Acid pKa: 3.1544893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.052372854
• LogD (pH = 7.4): -1.185558
• Log P: 2.2675524
• 摩尔折射率: 77.4212 cm^3
• 极化性: 28.857895 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