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

• ChemBase编号: 197649
• 分子式: C21H20O5
• 平均质量: 352.3805
• 单一同位素质量: 352.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(C)cccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1C
• InChI: InChI=1S/C21H20O5/c1-13-5-3-4-6-15(13)12-25-16-7-8-17-14(2)18(9-10-20(22)23)21(24)26-19(17)11-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: RYQWEVVGWBKNLY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253559
• PubChem CID: 1751628

理论计算性质

• Acid pKa: 3.651048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2813349
• LogD (pH = 7.4): 0.80288655
• Log P: 4.1274233
• 摩尔折射率: 97.1721 cm^3
• 极化性: 37.449883 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 6
• 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