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

• ChemBase编号: 187914
• 分子式: C19H18O6
• 平均质量: 342.34262
• 单一同位素质量: 342.1103383
• SMILES: c1(oc(c(c1)COc1cc2oc(=O)cc(c2cc1)CCC)C)C(=O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCc1cc(oc1C)C(=O)O
• InChI: InChI=1S/C19H18O6/c1-3-4-12-8-18(20)25-16-9-14(5-6-15(12)16)23-10-13-7-17(19(21)22)24-11(13)2/h5-9H,3-4,10H2,1-2H3,(H,21,22)
• InChIKey: OQBSCTPZFDQQEF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243824
• PubChem CID: 808297

理论计算性质

• Acid pKa: 3.1544893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1361591
• LogD (pH = 7.4): 0.0029739144
• Log P: 3.4560843
• 摩尔折射率: 90.9052 cm^3
• 极化性: 34.34523 Å^3
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 6
• 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