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

• ChemBase编号: 866317
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: n1c(onc1C1COCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C14H13N5O2/c1-2-4-11(10(3-1)13-15-8-16-18-13)14-17-12(19-21-14)9-5-6-20-7-9/h1-4,8-9H,5-7H2,(H,15,16,18)
• InChIKey: JPUSCBWZTBMITL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.825102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3814826
• LogD (pH = 7.4): 2.3660064
• Log P: 2.381724
• 摩尔折射率: 98.6684 cm^3
• 极化性: 29.190662 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.83
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 3