ethyl 3-[4-methyl-2-oxo-7-(2-oxo-2-phenylethoxy)-2H-chromen-3-yl]propanoate

• ChemBase编号: 192898
• 分子式: C23H22O6
• 平均质量: 394.41718
• 单一同位素质量: 394.14163842
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccccc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C23H22O6/c1-3-27-22(25)12-11-19-15(2)18-10-9-17(13-21(18)29-23(19)26)28-14-20(24)16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3
• InChIKey: DPYDGUSNGHWZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[4-methyl-2-oxo-7-(2-oxo-2-phenylethoxy)-2H-chromen-3-yl]propanoate
• IUPAC传统名: ethyl 3-[4-methyl-2-oxo-7-(2-oxo-2-phenylethoxy)chromen-3-yl]propanoate

登记号

• PubChem SID: 164248808
• PubChem CID: 1784629

理论计算性质

• Acid pKa: 16.68728
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6244533
• LogD (pH = 7.4): 3.6244533
• Log P: 3.6244533
• 摩尔折射率: 106.9377 cm^3
• 极化性: 41.52617 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 9
• 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