1-({3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazol-5-yl}methyl)pyridin-1-ium chloride

• ChemBase编号: 84239
• 分子式: C18H13Cl3N4O2
• 平均质量: 423.68042
• 单一同位素质量: 422.01040872
• SMILES: n1c(C[n+]2ccccc2)onc1c1c(onc1c1c(cccc1Cl)Cl)C.[Cl-]
• Canonical SMILES: Cc1onc(c1c1noc(n1)C[n+]1ccccc1)c1c(Cl)cccc1Cl.[Cl-]
• InChI: InChI=1S/C18H13Cl2N4O2.ClH/c1-11-15(17(22-25-11)16-12(19)6-5-7-13(16)20)18-21-14(26-23-18)10-24-8-3-2-4-9-24;/h2-9H,10H2,1H3;1H/q+1;/p-1
• InChIKey: YGXUWAIJTLUHHX-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazol-5-yl}methyl)pyridin-1-ium chloride
• IUPAC传统名: 1-({3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazol-5-yl}methyl)pyridin-1-ium chloride
• 别名: 1-({3-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]-1,2,4-oxadiazol-5-yl}methyl)pyridinium chloride

登记号

• MDL号: MFCD00207215
• PubChem SID: 162071355
• PubChem CID: 2781719

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.640296
• LogD (pH = 7.4): 0.64029634
• Log P: 0.64029634
• 摩尔折射率: 110.9888 cm^3
• 极化性: 38.92591 Å^3
• 极化表面积: 68.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true