N-({3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide

• ChemBase编号: 454494
• 分子式: C12H10F3N3O3
• 平均质量: 301.2213096
• 单一同位素质量: 301.06742586
• SMILES: n1c(noc1CNC(=O)C)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CC(=O)NCc1onc(n1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H10F3N3O3/c1-7(19)16-6-10-17-11(18-21-10)8-2-4-9(5-3-8)20-12(13,14)15/h2-5H,6H2,1H3,(H,16,19)
• InChIKey: FKXFZXCDNCFEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide
• IUPAC传统名: N-({3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide
• 别名: N-({3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.39609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9030437
• LogD (pH = 7.4): 2.90304
• Log P: 2.903044
• 摩尔折射率: 72.3997 cm^3
• 极化性: 24.498299 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.72
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5