ethyl 5-[7-(acetyloxy)-2-methyl-4-oxo-6-propyl-4H-chromen-3-yl]furan-2-carboxylate

• ChemBase编号: 181856
• 分子式: C22H22O7
• 平均质量: 398.40588
• 单一同位素质量: 398.13655304
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OC(=O)C)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c1ccc(o1)C(=O)OCC)C
• InChI: InChI=1S/C22H22O7/c1-5-7-14-10-15-19(11-18(14)28-13(4)23)27-12(3)20(21(15)24)16-8-9-17(29-16)22(25)26-6-2/h8-11H,5-7H2,1-4H3
• InChIKey: LUEZIAUUCMVXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[7-(acetyloxy)-2-methyl-4-oxo-6-propyl-4H-chromen-3-yl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[7-(acetyloxy)-2-methyl-4-oxo-6-propylchromen-3-yl]furan-2-carboxylate

登记号

• PubChem SID: 164237766
• PubChem CID: 984146

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8899934
• LogD (pH = 7.4): 3.8899934
• Log P: 3.8899934
• 摩尔折射率: 105.9772 cm^3
• 极化性: 40.182133 Å^3
• 极化表面积: 92.04 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