2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase编号: 119754
• 分子式: C14H14O5
• 平均质量: 262.25796
• 单一同位素质量: 262.08412355
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C14H14O5/c1-7-9-4-5-11(18-3)8(2)13(9)19-14(17)10(7)6-12(15)16/h4-5H,6H2,1-3H3,(H,15,16)
• InChIKey: DVQDVSRGDWLTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC传统名: (7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetic acid
• 别名: 2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid

登记号

• PubChem SID: 162107895
• PubChem CID: 907583

理论计算性质

• Acid pKa: 3.6156392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07811275
• LogD (pH = 7.4): -1.3791362
• Log P: 1.9583818
• 摩尔折射率: 67.9585 cm^3
• 极化性: 26.06834 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 3
• 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