ethyl 4-[(7-ethoxy-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase编号: 181579
• 分子式: C20H18O6
• 平均质量: 354.35332
• 单一同位素质量: 354.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCC)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(=O)OCC
• InChI: InChI=1S/C20H18O6/c1-3-23-15-9-10-16-17(11-15)25-12-18(19(16)21)26-14-7-5-13(6-8-14)20(22)24-4-2/h5-12H,3-4H2,1-2H3
• InChIKey: ZQXWAEVCESJOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(7-ethoxy-4-oxo-4H-chromen-3-yl)oxy]benzoate
• IUPAC传统名: ethyl 4-[(7-ethoxy-4-oxochromen-3-yl)oxy]benzoate

登记号

• PubChem SID: 164237489
• PubChem CID: 1761692

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7859304
• LogD (pH = 7.4): 3.7859304
• Log P: 3.7859304
• 摩尔折射率: 95.5011 cm^3
• 极化性: 36.515163 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 7
• 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