N-{3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]propyl}acetamide

• ChemBase编号: 578943
• 分子式: C13H13F2N3O2
• 平均质量: 281.2580264
• 单一同位素质量: 281.09758311
• SMILES: n1c(noc1CCCNC(=O)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(=O)NCCCc1onc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C13H13F2N3O2/c1-8(19)16-6-2-3-12-17-13(18-20-12)9-4-5-10(14)11(15)7-9/h4-5,7H,2-3,6H2,1H3,(H,16,19)
• InChIKey: PASQGNAJLKOTJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.523141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.083854
• LogD (pH = 7.4): 2.083854
• Log P: 2.0838542
• 摩尔折射率: 79.2166 cm^3
• 极化性: 25.611269 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 0.84
• LOG S: -1.97
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5