3-{4,8-dimethyl-7-[(3-methylphenyl)methoxy]-2-oxo-2H-chromen-3-yl}propanoic acid

• ChemBase编号: 197808
• 分子式: C22H22O5
• 平均质量: 366.40708
• 单一同位素质量: 366.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(ccc1)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)C
• InChI: InChI=1S/C22H22O5/c1-13-5-4-6-16(11-13)12-26-19-9-7-17-14(2)18(8-10-20(23)24)22(25)27-21(17)15(19)3/h4-7,9,11H,8,10,12H2,1-3H3,(H,23,24)
• InChIKey: MLBLCHZEWMIPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4,8-dimethyl-7-[(3-methylphenyl)methoxy]-2-oxo-2H-chromen-3-yl}propanoic acid
• IUPAC传统名: 3-{4,8-dimethyl-7-[(3-methylphenyl)methoxy]-2-oxochromen-3-yl}propanoic acid

登记号

• PubChem SID: 164253718
• PubChem CID: 1751932

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 2.9365206
• LogD (pH = 7.4): 1.3774515
• Log P: 4.640845
• 摩尔折射率: 102.2133 cm^3
• 极化性: 39.21458 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
• Acid pKa: 3.797796
• 质子受体: 4

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds