2-chloro-N-[3-(1,2,4-oxadiazol-3-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 85958
• 分子式: C14H9ClN4O2
• 平均质量: 300.69986
• 单一同位素质量: 300.04140323
• SMILES: n1conc1c1cccc(c1)NC(=O)c1cccnc1Cl
• Canonical SMILES: O=C(c1cccnc1Cl)Nc1cccc(c1)c1ncon1
• InChI: InChI=1S/C14H9ClN4O2/c15-12-11(5-2-6-16-12)14(20)18-10-4-1-3-9(7-10)13-17-8-21-19-13/h1-8H,(H,18,20)
• InChIKey: CRSIFQRLKJVZOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[3-(1,2,4-oxadiazol-3-yl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 2-chloro-N-[3-(1,2,4-oxadiazol-3-yl)phenyl]pyridine-3-carboxamide
• 别名: N3-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2-chloronicotinamide

登记号

• MDL号: MFCD00207728
• PubChem SID: 162073074
• PubChem CID: 2796921

理论计算性质

• Acid pKa: 9.8486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.802656
• LogD (pH = 7.4): 2.801186
• Log P: 2.8026757
• 摩尔折射率: 91.3279 cm^3
• 极化性: 29.41638 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true