({2-methyl-4-[2-(4-octylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-4-yl}methoxy)phosphonic acid

• ChemBase编号: 174129
• 分子式: C21H34NO5P
• 平均质量: 411.472121
• 单一同位素质量: 411.21745982
• SMILES: C(CCCCCCC)c1ccc(cc1)CCC1(COP(=O)(O)O)COC(=N1)C
• Canonical SMILES: CCCCCCCCc1ccc(cc1)CCC1(COC(=N1)C)COP(=O)(O)O
• InChI: InChI=1S/C21H34NO5P/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21(16-26-18(2)22-21)17-27-28(23,24)25/h10-13H,3-9,14-17H2,1-2H3,(H2,23,24,25)
• InChIKey: GZBNXMXQBIIUTD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164230039
• PubChem CID: 71750527

理论计算性质

• Acid pKa: 1.3392037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8044078
• LogD (pH = 7.4): 1.9138122
• Log P: 4.207025
• 摩尔折射率: 110.6083 cm^3
• 极化性: 43.44038 Å^3
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Pale Yellow Liquid

详细说明

Toronto Research Chemicals - M325730

Intermediate in the production of FTY720

参考文献

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