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

• ChemBase编号: 609949
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: n1c(noc1CCc1nc(no1)c1ccncc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C15H15N5O3/c1(2-13-18-15(20-23-13)11-5-8-21-9-11)12-17-14(19-22-12)10-3-6-16-7-4-10/h3-4,6-7,11H,1-2,5,8-9H2
• InChIKey: UIKXEHJDGXGMKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6532452
• LogD (pH = 7.4): 1.653824
• Log P: 1.6538314
• 摩尔折射率: 92.3535 cm^3
• 极化性: 30.390472 Å^3
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.04
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 5