2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]-2-phenylacetic acid

• ChemBase编号: 192215
• 分子式: C19H16O5
• 平均质量: 324.32734
• 单一同位素质量: 324.09977361
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)O)c1ccccc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H16O5/c1-2-12-10-17(20)24-16-11-14(8-9-15(12)16)23-18(19(21)22)13-6-4-3-5-7-13/h3-11,18H,2H2,1H3,(H,21,22)
• InChIKey: IDEUMEFGSLGUHU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248125
• PubChem CID: 4358358

理论计算性质

• Acid pKa: 3.2399635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5443952
• LogD (pH = 7.4): 0.34592268
• Log P: 3.7840643
• 摩尔折射率: 87.3373 cm^3
• 极化性: 33.846733 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: Rare Derivatives of Natural Compounds