2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase编号: 119761
• 分子式: C14H14O5
• 平均质量: 262.25796
• 单一同位素质量: 262.08412355
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)O)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)O
• InChI: InChI=1S/C14H14O5/c1-7-4-10(18-3)13-8(2)9(6-12(15)16)14(17)19-11(13)5-7/h4-5H,6H2,1-3H3,(H,15,16)
• InChIKey: OOPOQJUVKPZTSI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162108000
• PubChem CID: 974161

理论计算性质

• Acid pKa: 3.795612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.251948
• LogD (pH = 7.4): -1.3060105
• Log P: 1.9583818
• 摩尔折射率: 67.9585 cm^3
• 极化性: 26.068415 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