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

• ChemBase编号: 181843
• 分子式: C27H24O8
• 平均质量: 476.47466
• 单一同位素质量: 476.14711773
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CCC)OC)OC(=O)c1ccccc1)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1OC(=O)c1ccccc1)cc(c(c2)OC)CCC
• InChI: InChI=1S/C27H24O8/c1-4-9-17-14-18-22(15-21(17)31-3)34-27(30)23(19-12-13-20(33-19)26(29)32-5-2)24(18)35-25(28)16-10-7-6-8-11-16/h6-8,10-15H,4-5,9H2,1-3H3
• InChIKey: MCWYSQKHGMOARK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237753
• PubChem CID: 4366626

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2483215
• LogD (pH = 7.4): 5.2483215
• Log P: 5.2483215
• 摩尔折射率: 127.4637 cm^3
• 极化性: 48.665607 Å^3
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds