3-(carbamoyloxy)-2-hydroxy-2-phenylpropyl carbamate

• ChemBase编号: 170518
• 分子式: C11H14N2O5
• 平均质量: 254.23926
• 单一同位素质量: 254.09027156
• SMILES: c1ccccc1C(COC(=O)N)(COC(=O)N)O
• Canonical SMILES: NC(=O)OCC(c1ccccc1)(COC(=O)N)O
• InChI: InChI=1S/C11H14N2O5/c12-9(14)17-6-11(16,7-18-10(13)15)8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H2,12,14)(H2,13,15)
• InChIKey: VTXNIAJKDLEHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoyloxy)-2-hydroxy-2-phenylpropyl carbamate
• IUPAC传统名: 3-(carbamoyloxy)-2-hydroxy-2-phenylpropyl carbamate
• 别名: 2-Phenyl-1,2,3-propanetriol 1,3-Dicarbamate; 2-Hydroxy-2-phenyl-1,3-propanediyl dicarbamate; W 2292; W 2992; 2-Hydroxy Felbamate

登记号

• CAS号: 109482-32-8
• PubChem SID: 164226428
• PubChem CID: 10400039

理论计算性质

• Acid pKa: 12.508794
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.02438752
• LogD (pH = 7.4): 0.024384217
• Log P: 0.02438756
• 摩尔折射率: 60.6747 cm^3
• 极化性: 24.075497 Å^3
• 极化表面积: 124.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H942405

A metabolite of the antiepileptic drug Felbamate (F231000).

参考文献

• Yang, J.T. et al.: Drug Metab. Disp., 19, 1126 (1991)
• Roller, S.G. et al.: Chem. res. Toxicol., 15, 815 (1991)