ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxopropoxy)-2H-chromen-3-yl]propanoate

• ChemBase编号: 192857
• 分子式: C19H22O6
• 平均质量: 346.37438
• 单一同位素质量: 346.14163842
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)C
• InChI: InChI=1S/C19H22O6/c1-5-23-17(21)9-7-15-12(3)14-6-8-16(24-10-11(2)20)13(4)18(14)25-19(15)22/h6,8H,5,7,9-10H2,1-4H3
• InChIKey: RLKHOLAZFXGSNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxopropoxy)-2H-chromen-3-yl]propanoate
• IUPAC传统名: ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxopropoxy)chromen-3-yl]propanoate

登记号

• PubChem SID: 164248767
• PubChem CID: 891294

理论计算性质

• Acid pKa: 18.27491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7132611
• LogD (pH = 7.4): 2.7132611
• Log P: 2.7132611
• 摩尔折射率: 91.7129 cm^3
• 极化性: 35.589096 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 8
• 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