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

• ChemBase编号: 187505
• 分子式: C24H20O6
• 平均质量: 404.412
• 单一同位素质量: 404.12598836
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCc1cc(oc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C24H20O6/c1-14-20(28-13-17-11-21(24(26)27-3)29-15(17)2)10-9-18-19(12-22(25)30-23(14)18)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3
• InChIKey: KDDIHOMPODQUDX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243415
• PubChem CID: 1321046

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.560066
• LogD (pH = 7.4): 4.560066
• Log P: 4.560066
• 摩尔折射率: 120.7842 cm^3
• 极化性: 42.226536 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