2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase编号: 119756
• 分子式: C14H14O6
• 平均质量: 278.25736
• 单一同位素质量: 278.07903817
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)O
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C14H14O6/c1-7-8-4-11(18-2)12(19-3)6-10(8)20-14(17)9(7)5-13(15)16/h4,6H,5H2,1-3H3,(H,15,16)
• InChIKey: QAGBBRMCALSESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC传统名: (6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetic acid
• 别名: 2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

登记号

• PubChem SID: 162108168
• PubChem CID: 16394688

理论计算性质

• Acid pKa: 3.3660734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83269054
• LogD (pH = 7.4): -2.1239548
• Log P: 1.287289
• 摩尔折射率: 69.3805 cm^3
• 极化性: 26.861874 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