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

• ChemBase编号: 746679
• 分子式: C14H17FN4O2
• 平均质量: 292.3087832
• 单一同位素质量: 292.13355402
• SMILES: n1c(noc1CNCCNC(=O)C)Cc1c(F)cccc1
• Canonical SMILES: CC(=O)NCCNCc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C14H17FN4O2/c1-10(20)17-7-6-16-9-14-18-13(19-21-14)8-11-4-2-3-5-12(11)15/h2-5,16H,6-9H2,1H3,(H,17,20)
• InChIKey: FDALTLGGYILAHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.628071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07674134
• LogD (pH = 7.4): 0.986044
• Log P: 1.027493
• 摩尔折射率: 76.2054 cm^3
• 极化性: 28.47287 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.82
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7