2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}-2-phenylacetic acid

• ChemBase编号: 191946
• 分子式: C25H20O6
• 平均质量: 416.4227
• 单一同位素质量: 416.12598836
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(C(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C25H20O6/c1-15-21(30-24(25(27)28)17-6-4-3-5-7-17)13-12-19-20(14-22(26)31-23(15)19)16-8-10-18(29-2)11-9-16/h3-14,24H,1-2H3,(H,27,28)
• InChIKey: BWTANHLMTGIUBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}-2-phenylacetic acid
• IUPAC传统名: {[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}(phenyl)acetic acid

登记号

• PubChem SID: 164247856
• PubChem CID: 3488330

理论计算性质

• Acid pKa: 3.248959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.597872
• LogD (pH = 7.4): 1.3926283
• Log P: 4.8290496
• 摩尔折射率: 123.5114 cm^3
• 极化性: 44.026657 Å^3
• 极化表面积: 82.06 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