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

• ChemBase编号: 578069
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c1(nc(on1)CCc1nc2c([nH]1)cccc2)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H19FN4O2/c22-15-7-5-14(6-8-15)21(11-12-27-13-21)20-25-19(28-26-20)10-9-18-23-16-3-1-2-4-17(16)24-18/h1-8H,9-13H2,(H,23,24)
• InChIKey: PAZXALSUIXQNTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.466111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2906475
• LogD (pH = 7.4): 3.907282
• Log P: 3.9273922
• 摩尔折射率: 112.7005 cm^3
• 极化性: 39.368645 Å^3

Provided by Chembridge

• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.56