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

• ChemBase编号: 660185
• 分子式: C15H14FN5O2S
• 平均质量: 347.3673632
• 单一同位素质量: 347.08522393
• SMILES: c1(nc(on1)CSc1nc[nH]n1)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)CSc1n[nH]cn1
• InChI: InChI=1S/C15H14FN5O2S/c16-11-3-1-10(2-4-11)15(5-6-22-8-15)13-19-12(23-21-13)7-24-14-17-9-18-20-14/h1-4,9H,5-8H2,(H,17,18,20)
• InChIKey: XESZVJXISRIDMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.065574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6535375
• LogD (pH = 7.4): 2.6445534
• Log P: 2.6536603
• 摩尔折射率: 100.2546 cm^3
• 极化性: 32.518585 Å^3
• 极化表面积: 89.72 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: 1
• Log P: 1.68
• LOG S: -3.16
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5