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

• ChemBase编号: 162173
• 分子式: C37H34O4
• 平均质量: 542.66346
• 单一同位素质量: 542.24570957
• SMILES: c1(c(cc(c(c1)OCc1ccccc1)C(=O)C(Cc1ccccc1)Cc1ccccc1)OC)OCc1ccccc1
• Canonical SMILES: COc1cc(c(cc1OCc1ccccc1)OCc1ccccc1)C(=O)C(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C37H34O4/c1-39-35-24-33(37(38)32(22-28-14-6-2-7-15-28)23-29-16-8-3-9-17-29)34(40-26-30-18-10-4-11-19-30)25-36(35)41-27-31-20-12-5-13-21-31/h2-21,24-25,32H,22-23,26-27H2,1H3
• InChIKey: UJAMPNAOHMKELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-1-[2,4-bis(benzyloxy)-5-methoxyphenyl]-3-phenylpropan-1-one
• IUPAC传统名: 2-benzyl-1-[2,4-bis(benzyloxy)-5-methoxyphenyl]-3-phenylpropan-1-one
• 别名: 5-(Bis-benzyl)ethanone-2,4-bis(phenylmethoxy)anisole

登记号

• PubChem SID: 162256308
• PubChem CID: 71314030

理论计算性质

• Acid pKa: 16.987288
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 8.907093
• LogD (pH = 7.4): 8.907093
• Log P: 8.907093
• 摩尔折射率: 163.669 cm^3
• 极化性: 63.741 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

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

详细说明

Toronto Research Chemicals - B410820

Intermediate in the synthesis of Glycitein (G635400).