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

• ChemBase编号: 191600
• 分子式: C24H18O5
• 平均质量: 386.39672
• 单一同位素质量: 386.11542368
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(C(=O)O)c1ccccc1
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(C)c(cc2)OC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C24H18O5/c1-15-20(28-23(24(26)27)17-10-6-3-7-11-17)13-12-18-19(14-21(25)29-22(15)18)16-8-4-2-5-9-16/h2-14,23H,1H3,(H,26,27)
• InChIKey: BGEVOTWGOHBDHG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247510
• PubChem CID: 2894657

理论计算性质

• Acid pKa: 3.257612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7637186
• LogD (pH = 7.4): 1.5519817
• Log P: 4.986721
• 摩尔折射率: 117.0482 cm^3
• 极化性: 41.50433 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 5
• 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