3-methyl-6-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 347665
• 分子式: C11H12N4O2
• 平均质量: 232.23858
• 单一同位素质量: 232.09602564
• SMILES: n1c(noc1C1OCCC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C1CCCO1
• InChI: InChI=1S/C11H12N4O2/c1-7-4-5-8(14-13-7)10-12-11(17-15-10)9-3-2-6-16-9/h4-5,9H,2-3,6H2,1H3
• InChIKey: PDYXUMLTWXWJJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-methyl-6-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8956316
• LogD (pH = 7.4): 0.8956486
• Log P: 0.89564884
• 摩尔折射率: 72.1915 cm^3
• 极化性: 23.086077 Å^3
• 极化表面积: 73.93 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: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.21
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 2