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

• ChemBase编号: 197882
• 分子式: C24H20O5
• 平均质量: 388.4126
• 单一同位素质量: 388.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc2c1cccc2
• InChI: InChI=1S/C24H20O5/c1-15-19-10-9-18(13-22(19)29-24(27)20(15)11-12-23(25)26)28-14-17-7-4-6-16-5-2-3-8-21(16)17/h2-10,13H,11-12,14H2,1H3,(H,25,26)
• InChIKey: PSSMFDATKZSCAH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253792
• PubChem CID: 1801838

理论计算性质

• Acid pKa: 3.651043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7573853
• LogD (pH = 7.4): 1.2789401
• Log P: 4.603479
• 摩尔折射率: 108.5811 cm^3
• 极化性: 43.184685 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