methyl 5-{[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate

• ChemBase编号: 186708
• 分子式: C23H18O6
• 平均质量: 390.38542
• 单一同位素质量: 390.1103383
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C23H18O6/c1-14-19(27-13-16-8-10-20(28-16)23(25)26-2)11-9-17-18(12-21(24)29-22(14)17)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3
• InChIKey: SATARCXMFIJUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate
• IUPAC传统名: methyl 5-{[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]methyl}furan-2-carboxylate

登记号

• PubChem SID: 164242618
• PubChem CID: 1318715

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.280506
• LogD (pH = 7.4): 4.280506
• Log P: 4.280506
• 摩尔折射率: 115.512 cm^3
• 极化性: 40.464382 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 6
• 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