methyl 4-{[(7-{[4-(methoxycarbonyl)phenyl]methoxy}-4-oxo-2-phenyl-4H-chromen-5-yl)oxy]methyl}benzoate

• ChemBase编号: 187560
• 分子式: C33H26O8
• 平均质量: 550.55474
• 单一同位素质量: 550.16276779
• SMILES: c12c(=O)cc(oc1cc(cc2OCc1ccc(C(=O)OC)cc1)OCc1ccc(C(=O)OC)cc1)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1cc(OCc2ccc(cc2)C(=O)OC)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C33H26O8/c1-37-32(35)24-12-8-21(9-13-24)19-39-26-16-29(40-20-22-10-14-25(15-11-22)33(36)38-2)31-27(34)18-28(41-30(31)17-26)23-6-4-3-5-7-23/h3-18H,19-20H2,1-2H3
• InChIKey: QJLAARZIFMOPQW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243470
• PubChem CID: 1765170

理论计算性质

• Acid pKa: 15.344154
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.1079426
• LogD (pH = 7.4): 6.1079426
• Log P: 6.1079426
• 摩尔折射率: 153.1734 cm^3
• 极化性: 58.324173 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 11
• 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