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

• ChemBase编号: 184645
• 分子式: C20H18O7
• 平均质量: 370.35272
• 单一同位素质量: 370.10525292
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC(=O)C)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1coc2c(c1=O)cc(c(c2)OC(=O)C)CC
• InChI: InChI=1S/C20H18O7/c1-4-12-8-13-18(9-17(12)26-11(3)21)25-10-14(19(13)22)15-6-7-16(27-15)20(23)24-5-2/h6-10H,4-5H2,1-3H3
• InChIKey: JSTQOOFVDVEGOK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240555
• PubChem CID: 984183

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2433522
• LogD (pH = 7.4): 3.2433522
• Log P: 3.2433522
• 摩尔折射率: 95.5571 cm^3
• 极化性: 36.520706 Å^3
• 极化表面积: 92.04 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