2,6-dimethoxy-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 699164
• 分子式: C13H15N3O4
• 平均质量: 277.2759
• 单一同位素质量: 277.10625598
• SMILES: n1c(c2c(nc(cc2)OC)OC)onc1C1COCC1
• Canonical SMILES: COc1nc(OC)ccc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H15N3O4/c1-17-10-4-3-9(12(14-10)18-2)13-15-11(16-20-13)8-5-6-19-7-8/h3-4,8H,5-7H2,1-2H3
• InChIKey: OZYNWBRFTYKGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2,6-dimethoxy-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2,6-dimethoxy-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0137434
• LogD (pH = 7.4): 2.0137465
• Log P: 2.0137465
• 摩尔折射率: 81.7923 cm^3
• 极化性: 27.195261 Å^3
• 极化表面积: 79.5 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: 1.8
• LOG S: -2.76
• 极化表面积: 79.5 Å^2
• 可自由旋转的化学键: 4