2-benzyl-1-[4-(benzyloxy)-2-hydroxy-5-methoxyphenyl]-3-phenylpropan-1-one

• ChemBase编号: 172891
• 分子式: C30H28O4
• 平均质量: 452.54092
• 单一同位素质量: 452.19875938
• SMILES: c1(c(cc(c(c1)O)C(=O)C(Cc1ccccc1)Cc1ccccc1)OC)OCc1ccccc1
• Canonical SMILES: COc1cc(c(cc1OCc1ccccc1)O)C(=O)C(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C30H28O4/c1-33-28-19-26(27(31)20-29(28)34-21-24-15-9-4-10-16-24)30(32)25(17-22-11-5-2-6-12-22)18-23-13-7-3-8-14-23/h2-16,19-20,25,31H,17-18,21H2,1H3
• InChIKey: MKAVQYAVRNPSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-1-[4-(benzyloxy)-2-hydroxy-5-methoxyphenyl]-3-phenylpropan-1-one
• IUPAC传统名: 2-benzyl-1-[4-(benzyloxy)-2-hydroxy-5-methoxyphenyl]-3-phenylpropan-1-one
• 别名: 4-Methoxy-5-benzoyloxy-2-bis-benzylethanonephenol

登记号

• PubChem SID: 164228801
• PubChem CID: 71750061

理论计算性质

• Acid pKa: 10.471237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.6867213
• LogD (pH = 7.4): 7.6863604
• Log P: 7.686726
• 摩尔折射率: 134.5741 cm^3
• 极化性: 52.19788 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - M261090

Intermediate in the synthesis of Glycitein (G635400).