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

• ChemBase编号: 396373
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: n1c(noc1c1cc(nc(c1)C)C)C1COCC1
• Canonical SMILES: Cc1nc(C)cc(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H15N3O2/c1-8-5-11(6-9(2)14-8)13-15-12(16-18-13)10-3-4-17-7-10/h5-6,10H,3-4,7H2,1-2H3
• InChIKey: CWTHZOQHFKJELP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5475217
• LogD (pH = 7.4): 1.5545301
• Log P: 1.5546203
• 摩尔折射率: 77.4219 cm^3
• 极化性: 25.613638 Å^3
• 极化表面积: 61.04 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: 1.39
• LOG S: -2.18
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2