3-phenyl-1,2,4-oxadiazole-5-carbaldehyde dihydrate

• ChemBase编号: 310255
• 分子式: C9H10N2O4
• 平均质量: 210.1867
• 单一同位素质量: 210.06405681
• SMILES: n1c(noc1C=O)c1ccccc1.O.O
• Canonical SMILES: O=Cc1onc(n1)c1ccccc1.O.O
• InChI: InChI=1S/C9H6N2O2.2H2O/c12-6-8-10-9(11-13-8)7-4-2-1-3-5-7;;/h1-6H;2*1H2
• InChIKey: PVROCFZDFSQXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1,2,4-oxadiazole-5-carbaldehyde dihydrate
• IUPAC传统名: 3-phenyl-1,2,4-oxadiazole-5-carbaldehyde dihydrate
• 别名: 3-phenyl-1,2,4-oxadiazole-5-carbaldehyde dihydrate

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6384578
• LogD (pH = 7.4): 2.6384578
• Log P: 2.6384578
• 摩尔折射率: 58.1332 cm^3
• 极化性: 17.633865 Å^3
• 极化表面积: 55.99 Å^2