ethyl 2-{[7-(2-ethoxy-2-oxoethoxy)-2-oxo-4-phenyl-2H-chromen-5-yl]oxy}acetate

• ChemBase编号: 181711
• 分子式: C23H22O8
• 平均质量: 426.41598
• 单一同位素质量: 426.13146766
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)OCC)OCC(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)COc1cc(OCC(=O)OCC)c2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C23H22O8/c1-3-27-21(25)13-29-16-10-18(30-14-22(26)28-4-2)23-17(15-8-6-5-7-9-15)12-20(24)31-19(23)11-16/h5-12H,3-4,13-14H2,1-2H3
• InChIKey: RPMZOXPVOORCJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[7-(2-ethoxy-2-oxoethoxy)-2-oxo-4-phenyl-2H-chromen-5-yl]oxy}acetate
• IUPAC传统名: ethyl 2-{[7-(2-ethoxy-2-oxoethoxy)-2-oxo-4-phenylchromen-5-yl]oxy}acetate

登记号

• PubChem SID: 164237621
• PubChem CID: 1000280

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8625863
• LogD (pH = 7.4): 2.8625863
• Log P: 2.8625863
• 摩尔折射率: 119.2323 cm^3
• 极化性: 42.95835 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 11
• 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