5-methyl-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-ol

• ChemBase编号: 167638
• 分子式: C16H15NO2
• 平均质量: 253.2958
• 单一同位素质量: 253.11027873
• SMILES: O1N=C(C(C1(O)C)c1ccccc1)c1ccccc1
• Canonical SMILES: CC1(O)ON=C(C1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H15NO2/c1-16(18)14(12-8-4-2-5-9-12)15(17-19-16)13-10-6-3-7-11-13/h2-11,14,18H,1H3
• InChIKey: LOFHVOCXHGAVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-ol
• IUPAC传统名: 5-methyl-3,4-diphenyl-4H-1,2-oxazol-5-ol
• 别名: 5-Hydroxy-5-methyl-3,4-diphenylisoxazoline; 4,5-Dihydro-5-methyl-3,4-diphenyl-5-isoxazolol

登记号

• CAS号: 181696-73-1
• PubChem SID: 162261771
• PubChem CID: 10777254

理论计算性质

• Acid pKa: 11.177919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4105
• LogD (pH = 7.4): 3.417146
• Log P: 3.4173048
• 摩尔折射率: 73.6263 cm^3
• 极化性: 28.58697 Å^3
• 极化表面积: 41.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - D449170

Intermediate for the preparation of Valdecoxib.