3-(oxolan-3-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazole

• ChemBase编号: 777712
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: n1c(noc1CCCn1ncnc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCCn1cncn1
• InChI: InChI=1S/C11H15N5O2/c1(4-16-8-12-7-13-16)2-10-14-11(15-18-10)9-3-5-17-6-9/h7-9H,1-6H2
• InChIKey: GXCHPKREPPGRAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazole
• 别名: 3-(tetrahydrofuran-3-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27948958
• LogD (pH = 7.4): 0.27973548
• Log P: 0.27973863
• 摩尔折射率: 76.7657 cm^3
• 极化性: 23.69537 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: -1.01
• LOG S: -1.47
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5