[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](propan-2-yl)amine

• ChemBase编号: 312058
• 分子式: C12H15N3O
• 平均质量: 217.267
• 单一同位素质量: 217.12151212
• SMILES: n1c(noc1CNC(C)C)c1ccccc1
• Canonical SMILES: CC(NCc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C12H15N3O/c1-9(2)13-8-11-14-12(15-16-11)10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3
• InChIKey: VJZJKBVSVGMIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](propan-2-yl)amine
• IUPAC传统名: isopropyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-propanamine

登记号

• CAS号: 91643-11-7
• MDL号: MFCD05790338

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54986453
• LogD (pH = 7.4): 2.2072833
• Log P: 2.5996656
• 摩尔折射率: 73.8276 cm^3
• 极化性: 24.60708 Å^3
• 极化表面积: 50.95 Å^2