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

• ChemBase编号: 223693
• 分子式: C18H16O6
• 平均质量: 328.31604
• 单一同位素质量: 328.09468823
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCc1oc(C(=O)O)cc1)C)C
• Canonical SMILES: Cc1cc(OCc2ccc(o2)C(=O)O)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C18H16O6/c1-9-6-14(22-8-12-4-5-13(23-12)17(19)20)16-10(2)11(3)18(21)24-15(16)7-9/h4-7H,8H2,1-3H3,(H,19,20)
• InChIKey: OKUGFHVUQJMROA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279603
• PubChem CID: 49652419

理论计算性质

• Acid pKa: 3.112363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8371976
• LogD (pH = 7.4): -0.2632731
• Log P: 3.1963587
• 摩尔折射率: 85.8293 cm^3
• 极化性: 32.51573 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