3-{5-[2-(1,2-oxazolidin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 718187
• 分子式: C11H13N5O2
• 平均质量: 247.25322
• 单一同位素质量: 247.10692468
• SMILES: c1(nc(on1)CCN1OCCC1)c1nnccc1
• Canonical SMILES: C1CON(C1)CCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C11H13N5O2/c1-3-9(14-12-5-1)11-13-10(18-15-11)4-7-16-6-2-8-17-16/h1,3,5H,2,4,6-8H2
• InChIKey: FQMQWXZQAMIMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(1,2-oxazolidin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[2-(1,2-oxazolidin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[2-(2-isoxazolidinyl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08093284
• LogD (pH = 7.4): 0.08100564
• Log P: 0.08100657
• 摩尔折射率: 75.8373 cm^3
• 极化性: 24.616537 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.06
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4