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

• ChemBase编号: 461793
• 分子式: C11H9ClFN3O2
• 平均质量: 269.6594632
• 单一同位素质量: 269.03673244
• SMILES: c1(nc(on1)CNC(=O)C)c1c(cc(cc1)F)Cl
• Canonical SMILES: CC(=O)NCc1onc(n1)c1ccc(cc1Cl)F
• InChI: InChI=1S/C11H9ClFN3O2/c1-6(17)14-5-10-15-11(16-18-10)8-3-2-7(13)4-9(8)12/h2-4H,5H2,1H3,(H,14,17)
• InChIKey: FLACKJCITDLMOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.190027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0359907
• LogD (pH = 7.4): 2.0359273
• Log P: 2.0359917
• 摩尔折射率: 74.3506 cm^3
• 极化性: 24.160244 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.03
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3