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

• ChemBase编号: 191489
• 分子式: C20H18O5
• 平均质量: 338.35392
• 单一同位素质量: 338.11542368
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)O)c1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H18O5/c1-3-13-11-17(21)25-18-12(2)16(10-9-15(13)18)24-19(20(22)23)14-7-5-4-6-8-14/h4-11,19H,3H2,1-2H3,(H,22,23)
• InChIKey: IPGYKOREVNTCHE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247399
• PubChem CID: 2936248

理论计算性质

• Acid pKa: 3.3475697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.159865
• LogD (pH = 7.4): 0.8819036
• Log P: 4.297486
• 摩尔折射率: 92.3785 cm^3
• 极化性: 35.610905 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