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

• ChemBase编号: 195888
• 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)OCc1cc(ccc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc(c1)C
• InChI: InChI=1S/C21H20O5/c1-13-4-3-5-15(10-13)12-25-16-6-7-17-14(2)18(8-9-20(22)23)21(24)26-19(17)11-16/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,23)
• InChIKey: URRJQTBXKJVPNP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251798
• PubChem CID: 1799590

理论计算性质

• Acid pKa: 3.6510518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2813387
• LogD (pH = 7.4): 0.8028881
• Log P: 4.1274233
• 摩尔折射率: 97.1721 cm^3
• 极化性: 37.449585 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