1-[2,4-bis(benzyloxy)-5-methoxyphenyl]ethan-1-one

• ChemBase编号: 172894
• 分子式: C23H22O4
• 平均质量: 362.41838
• 单一同位素质量: 362.15180918
• SMILES: c1(c(cc(c(c1)C(=O)C)OCc1ccccc1)OCc1ccccc1)OC
• Canonical SMILES: COc1cc(C(=O)C)c(cc1OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C23H22O4/c1-17(24)20-13-22(25-2)23(27-16-19-11-7-4-8-12-19)14-21(20)26-15-18-9-5-3-6-10-18/h3-14H,15-16H2,1-2H3
• InChIKey: UKVLAHANEXQLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-bis(benzyloxy)-5-methoxyphenyl]ethan-1-one
• IUPAC传统名: 1-[2,4-bis(benzyloxy)-5-methoxyphenyl]ethanone
• 别名: 2',4'-bis(Benzyloxy)-5'-methoxy-acetophenone; 2,4-Dibenzyloxy-5-methoxyacetophenone; 1-[5-Methoxy-2,4-bis(phenylmethoxy)phenyl]-ethanone

登记号

• CAS号: 7298-22-8
• PubChem SID: 164228804
• PubChem CID: 15281256

理论计算性质

• Acid pKa: 15.642607
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.506826
• LogD (pH = 7.4): 4.506826
• Log P: 4.506826
• 摩尔折射率: 105.0756 cm^3
• 极化性: 40.80424 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - M261145

Intermediate in the synthesis of Glycitein (G635400).