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

• ChemBase编号: 223211
• 分子式: C17H14O6
• 平均质量: 314.28946
• 单一同位素质量: 314.07903817
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCc1oc(C(=O)O)cc1)C)C
• Canonical SMILES: Cc1cc(OCc2ccc(o2)C(=O)O)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H14O6/c1-9-5-13(16-10(2)7-15(18)23-14(16)6-9)21-8-11-3-4-12(22-11)17(19)20/h3-7H,8H2,1-2H3,(H,19,20)
• InChIKey: RUYIVRYFIACHMY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279121
• PubChem CID: 49652060

理论计算性质

• Acid pKa: 3.112363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4416471
• LogD (pH = 7.4): -0.6588236
• Log P: 2.8008082
• 摩尔折射率: 81.4722 cm^3
• 极化性: 30.686472 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