2-{4-methyl-7-[(3-methylphenyl)methoxy]-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase编号: 197870
• 分子式: C20H18O5
• 平均质量: 338.35392
• 单一同位素质量: 338.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(ccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc(c1)C
• InChI: InChI=1S/C20H18O5/c1-12-4-3-5-14(8-12)11-24-15-6-7-16-13(2)17(10-19(21)22)20(23)25-18(16)9-15/h3-9H,10-11H2,1-2H3,(H,21,22)
• InChIKey: WALNDHXVVVMSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-7-[(3-methylphenyl)methoxy]-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC传统名: {4-methyl-7-[(3-methylphenyl)methoxy]-2-oxochromen-3-yl}acetic acid

登记号

• PubChem SID: 164253780
• PubChem CID: 907618

理论计算性质

• Acid pKa: 3.4592648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.652054
• LogD (pH = 7.4): 0.29569915
• Log P: 3.682855
• 摩尔折射率: 92.5711 cm^3
• 极化性: 35.61088 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 5
• 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