methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 307156
• 分子式: C9H10N4O
• 平均质量: 190.2019
• 单一同位素质量: 190.08546096
• SMILES: n1c(noc1CNC)c1cnccc1
• Canonical SMILES: CNCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C9H10N4O/c1-10-6-8-12-9(13-14-8)7-3-2-4-11-5-7/h2-5,10H,6H2,1H3
• InChIKey: VRUSPWZQRCPPHC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 915919-63-0
• MDL号: MFCD08059864

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3004378
• LogD (pH = 7.4): 0.29975894
• Log P: 0.60561985
• 摩尔折射率: 62.5033 cm^3
• 极化性: 20.03239 Å^3
• 极化表面积: 63.84 Å^2