dibenzyl {2-methyl-4-[2-(4-octylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-4-yl}methyl phosphate

• ChemBase编号: 166910
• 分子式: C35H46NO5P
• 平均质量: 591.717201
• 单一同位素质量: 591.31136021
• SMILES: C(CCCCCCC)c1ccc(cc1)CCC1(COP(=O)(OCc2ccccc2)OCc2ccccc2)COC(=N1)C
• Canonical SMILES: CCCCCCCCc1ccc(cc1)CCC1(COC(=N1)C)COP(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H46NO5P/c1-3-4-5-6-7-10-15-31-20-22-32(23-21-31)24-25-35(28-38-30(2)36-35)29-41-42(37,39-26-33-16-11-8-12-17-33)40-27-34-18-13-9-14-19-34/h8-9,11-14,16-23H,3-7,10,15,24-29H2,1-2H3
• InChIKey: VEHDCRGDBVXJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dibenzyl {2-methyl-4-[2-(4-octylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-4-yl}methyl phosphate
• IUPAC传统名: dibenzyl {2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl}methyl phosphate
• 别名: Dibenzyl {2-Methyl-4-[2-(4-octylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-4-yl}methyl Phosphate

登记号

• PubChem SID: 162261043
• PubChem CID: 71315927

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 9.411874
• LogD (pH = 7.4): 9.412131
• Log P: 9.412135
• 摩尔折射率: 168.7981 cm^3
• 极化性: 66.78524 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Pale Yellow Liquid

详细说明

Toronto Research Chemicals - D417890

InIntermediate in the production of FTY720

参考文献

• Yasuo, N., et al.: Biol. Parm. Bull., 31, 1177 (2008)