3-(carbamoyloxy)-2-phenyl(1,1,3,3-2H4)propyl carbamate

• ChemBase编号: 168874
• 分子式: C11H14N2O4
• 平均质量: 238.23986
• 单一同位素质量: 238.09535694
• SMILES: c1ccccc1C(COC(=O)N)COC(=O)N
• Canonical SMILES: NC(=O)OCC(c1ccccc1)COC(=O)N
• InChI: InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)
• InChIKey: WKGXYQFOCVYPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoyloxy)-2-phenyl(1,1,3,3-^2H₄)propyl carbamate
• IUPAC传统名: 3-(carbamoyloxy)-2-phenyl(1,1,3,3-^2H₄)propyl carbamate
• 别名: 2-Phenyl-1,3-propanedioldicarbamate-d4; Carbamic Acid 2-Phenyltrimethylene-d4 Ester; ADD-03055-d4; W-554-d4; Felbamyl-d4; Felbatol-d4; Taloxa-d4; Felbamate-d4

登记号

• PubChem SID: 162263006
• PubChem CID: 13620359

理论计算性质

• Acid pKa: 14.982562
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.67956793
• LogD (pH = 7.4): 0.67956793
• Log P: 0.67956793
• 摩尔折射率: 59.5868 cm^3
• 极化性: 23.404238 Å^3
• 极化表面积: 104.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 146-148°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - F231002

Antiepileptic, structurally similar to meprobamate.

参考文献

• Swinyard, E.A., et al.: Epilepsia, 27, 27 (1986)
• Remmel, R.P., et al.: Ther. Drug Monit., 12, 90 (1986)
• Sofia, R.D., et al.: Epilepsy Res. Suppl., 3, 103 (1986)