4-benzyl-5-methyl-3-phenyl-1,2-oxazole

• ChemBase编号: 176534
• 分子式: C17H15NO
• 平均质量: 249.3071
• 单一同位素质量: 249.11536411
• SMILES: C(c1c(onc1c1ccccc1)C)c1ccccc1
• Canonical SMILES: Cc1onc(c1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H15NO/c1-13-16(12-14-8-4-2-5-9-14)17(18-19-13)15-10-6-3-7-11-15/h2-11H,12H2,1H3
• InChIKey: SIXLWQCEAXLZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-5-methyl-3-phenyl-1,2-oxazole
• IUPAC传统名: 4-benzyl-5-methyl-3-phenyl-1,2-oxazole
• 别名: 5-Methyl-3-phenyl-4-(phenylmethyl)isoxazole; 3-Phenyl-4-benzyl-5-methylisoxazole

登记号

• CAS号: 139395-94-1
• PubChem SID: 164232444
• PubChem CID: 71342853

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.662216
• LogD (pH = 7.4): 4.6622224
• Log P: 4.6622224
• 摩尔折射率: 77.1511 cm^3
• 极化性: 30.467104 Å^3
• 极化表面积: 26.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P319620

3-Phenyl-4-benzyl-5-methylisoxazole is an impurity of Valdecoxib (V090000), as an inflammation inhibitor. Valdecoxib impurity C.

参考文献

• Trivedi, N., et al.: Indian J. Hospital Pharmacy, 28, 105 (1991)