3-phenyl-1,2,3$l^{5}-oxadiazol-3-ylium-5-olate

• ChemBase编号: 79793
• 分子式: C8H6N2O2
• 平均质量: 162.14544
• 单一同位素质量: 162.04292744
• SMILES: [n+]1(noc(c1)[O-])c1ccccc1
• Canonical SMILES: [O-]c1on[n+](c1)c1ccccc1
• InChI: InChI=1S/C8H6N2O2/c11-8-6-10(9-12-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: KQEVEDHJIGSXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1,2,3$l^{5}-oxadiazol-3-ylium-5-olate; 3-phenyl-1,2,3λ^5-oxadiazol-3-ylium-5-olate
• IUPAC传统名: 3-phenyl-1,2,3$l^{5}-oxadiazol-3-ylium-5-olate; 3-phenyl-1,2,3λ^5-oxadiazol-3-ylium-5-olate
• 别名: 3-phenyl-1,2,3-oxadiazol-3-ium-5-olate; Sydnone; 3-Phenylsydnone

登记号

• CAS号: 120-06-9
• MDL号: MFCD00205029
• PubChem SID: 162044556
• PubChem CID: 123023

理论计算性质

• Acid pKa: -2.1229548
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.298826
• LogD (pH = 7.4): 2.2988257
• Log P: -1.1034256
• 摩尔折射率: 63.0547 cm^3
• 极化性: 16.259247 Å^3
• 极化表面积: 52.97 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Antioxidant

产品相关信息

• 应用领域: Antioxidant; Hypotensive

参考文献

• Baker, W. et al., Q. Rev., Chem. Soc., 1957, 11, 15, (rev)
• Noel, Y., Bull. Soc. Chim. Fr., 1964, 173, (rev)
• Schmid, G.H., J. Mol. Struct., 1970, 5, 236, (struct)
• Gribble, G.W. et al., J. Het. Chem., 1996, 33, 715, (synth, ir, pmr, cmr, bibl, derivs)