5-(4-fluorophenyl)-2-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-2H-1,2,3,4-tetrazole

• ChemBase编号: 833852
• 分子式: C16H17FN6O2
• 平均质量: 344.3435832
• 单一同位素质量: 344.13970203
• SMILES: n1c(nnn1CCCc1nc(no1)C1COCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CCCc1onc(n1)C1COCC1
• InChI: InChI=1S/C16H17FN6O2/c17-13-5-3-11(4-6-13)16-19-22-23(20-16)8-1-2-14-18-15(21-25-14)12-7-9-24-10-12/h3-6,12H,1-2,7-10H2
• InChIKey: DNDKWBJAANIAGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0598161
• LogD (pH = 7.4): 3.0598161
• Log P: 3.0598161
• 摩尔折射率: 111.4828 cm^3
• 极化性: 32.763943 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.97
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 6