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

• ChemBase编号: 187788
• 分子式: C16H12O6
• 平均质量: 300.26288
• 单一同位素质量: 300.0633881
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1oc(C(=O)O)cc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C16H12O6/c1-9-6-15(17)22-14-7-10(2-4-12(9)14)20-8-11-3-5-13(21-11)16(18)19/h2-7H,8H2,1H3,(H,18,19)
• InChIKey: WSXGFKXUWAEWCJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243698
• PubChem CID: 751250

理论计算性质

• Acid pKa: 3.1123633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07177425
• LogD (pH = 7.4): -1.172245
• Log P: 2.2873867
• 摩尔折射率: 76.431 cm^3
• 极化性: 28.929775 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