5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1,2-oxazolidin-2-yl)pyridine

• ChemBase编号: 606428
• 分子式: C11H12N4O2
• 平均质量: 232.23858
• 单一同位素质量: 232.09602564
• SMILES: n1c(onc1C)c1cnc(N2OCCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCCO1
• InChI: InChI=1S/C11H12N4O2/c1-8-13-11(17-14-8)9-3-4-10(12-7-9)15-5-2-6-16-15/h3-4,7H,2,5-6H2,1H3
• InChIKey: DZXJERGUIBCJSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1,2-oxazolidin-2-yl)pyridine
• IUPAC传统名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1,2-oxazolidin-2-yl)pyridine
• 别名: 2-(2-isoxazolidinyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7377852
• LogD (pH = 7.4): 1.7388906
• Log P: 1.7389047
• 摩尔折射率: 82.7279 cm^3
• 极化性: 23.24022 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.74
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 2