4-phenyl-4,5-dihydro-1,3-oxazol-2-amine

• ChemBase编号: 177492
• 分子式: C9H10N2O
• 平均质量: 162.1885
• 单一同位素质量: 162.07931295
• SMILES: C1OC(=NC1c1ccccc1)N
• Canonical SMILES: NC1=NC(CO1)c1ccccc1
• InChI: InChI=1S/C9H10N2O/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)
• InChIKey: ZBFPLELNWIASCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-4,5-dihydro-1,3-oxazol-2-amine
• IUPAC传统名: 4-phenyl-4,5-dihydro-1,3-oxazol-2-amine
• 别名: 4,5-Dihydro-4-phenyl-2-oxazolamine; 2-Amino-4-phenyl-2-oxazoline; Rexamino

登记号

• CAS号: 52883-35-9
• PubChem SID: 164233402
• PubChem CID: 10654553

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22158916
• LogD (pH = 7.4): 1.375715
• Log P: 1.4621556
• 摩尔折射率: 45.7481 cm^3
• 极化性: 17.671967 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - R314500

Aminorex and Rexamino as metabolites of Levamisole (L331100).

参考文献

• Poos, G., et al.: J. Med. Chem., 6, 266 (1963)
• Watson, A., et al.: Res. Vet. Sci., 45, 411 (1963)
• Russell, B., et al.: Pharmacol. Biochem. Behav., 51, 375 (1963)