2-(cyclopropylamino)-5-phenyl-4,5-dihydro-1,3-oxazol-4-one

• ChemBase编号: 126785
• 分子式: C12H12N2O2
• 平均质量: 216.23588
• 单一同位素质量: 216.08987763
• SMILES: C1CC1NC1=NC(=O)C(O1)c1ccccc1
• Canonical SMILES: O=C1N=C(OC1c1ccccc1)NC1CC1
• InChI: InChI=1S/C12H12N2O2/c15-11-10(8-4-2-1-3-5-8)16-12(14-11)13-9-6-7-9/h1-5,9-10H,6-7H2,(H,13,14,15)
• InChIKey: DNRKTAYPGADPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylamino)-5-phenyl-4,5-dihydro-1,3-oxazol-4-one
• IUPAC传统名: cyclazodone
• 别名: Cyclazodone; 2-(Cyclopropylamino)-5-phenyl-4(5H)-oxazolone; 2-(Cyclopropylamino)-5-phenyl-2-oxazolin-4-one; Cyclazodone; Cyclopropyl Pemoline

登记号

• CAS号: 14461-91-7
• PubChem SID: 162221113
• PubChem CID: 26701
• 美国药典/FDA物质标识码: O8U55ZRL9K
• 维基百科标题: Cyclazodone

理论计算性质

• Acid pKa: 14.943385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5432016
• LogD (pH = 7.4): 1.5432017
• Log P: 1.5432017
• 摩尔折射率: 57.6881 cm^3
• 极化性: 22.55038 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

药理学性质

• 给药途径: Oral
• 法定药品分级: Legal

详细说明

Toronto Research Chemicals - C988785

Pemoline (P220100) and Cyclopropylpemoline seem to be basically central stimulants with a mechanism of action similar to that of d-Amphetamine.

参考文献

• Politi, L., et al.: Clin. Chim. Acta., 386, 46 (2007)
• Thevis, M., et al.: Anal. Bioanal. Chem., 388, 1351 (2007)
• Kuuranne, T., et al.: Drug Metab. Dispos., 36, 571 (2007)