N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 743006
• 分子式: C15H15F3N2O3
• 平均质量: 328.2864096
• 单一同位素质量: 328.10347701
• SMILES: c1(c(onc1C)C)CNC(=O)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: OC(c1ccc(cc1)C(F)(F)F)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C15H15F3N2O3/c1-8-12(9(2)23-20-8)7-19-14(22)13(21)10-3-5-11(6-4-10)15(16,17)18/h3-6,13,21H,7H2,1-2H3,(H,19,22)
• InChIKey: KMSOXYRNAOAXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.536385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6103245
• LogD (pH = 7.4): 1.6103384
• Log P: 1.6103675
• 摩尔折射率: 77.1922 cm^3
• 极化性: 28.050749 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.05
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4