3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]propanoic acid

• ChemBase编号: 196731
• 分子式: C25H22O5
• 平均质量: 402.43918
• 单一同位素质量: 402.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c2c(ccc1)cccc2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc2c1cccc2
• InChI: InChI=1S/C25H22O5/c1-15-19-10-12-22(16(2)24(19)30-25(28)20(15)11-13-23(26)27)29-14-18-8-5-7-17-6-3-4-9-21(17)18/h3-10,12H,11,13-14H2,1-2H3,(H,26,27)
• InChIKey: WQSKWWYKQGVQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]propanoic acid
• IUPAC传统名: 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoic acid

登记号

• PubChem SID: 164252641
• PubChem CID: 1296839

理论计算性质

• Acid pKa: 3.797788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.412568
• LogD (pH = 7.4): 1.8535031
• Log P: 5.1169004
• 摩尔折射率: 113.6223 cm^3
• 极化性: 44.952435 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds