2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase编号: 119757
• 分子式: C14H14O6
• 平均质量: 278.25736
• 单一同位素质量: 278.07903817
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)O)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)O
• InChI: InChI=1S/C14H14O6/c1-7-9(6-12(15)16)14(17)20-11-5-8(18-2)4-10(19-3)13(7)11/h4-5H,6H2,1-3H3,(H,15,16)
• InChIKey: JGZRPANSJRBOJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC传统名: (5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetic acid
• 别名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

登记号

• PubChem SID: 162107897
• PubChem CID: 16394689

理论计算性质

• Acid pKa: 3.3726072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82645553
• LogD (pH = 7.4): -2.1223888
• Log P: 1.287289
• 摩尔折射率: 69.3805 cm^3
• 极化性: 26.862595 Å^3
• 极化表面积: 82.06 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