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

• ChemBase编号: 791918
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c1(nc(on1)CCn1cnc2c1cccc2)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C21H19FN4O2/c22-16-7-5-15(6-8-16)21(10-12-27-13-21)20-24-19(28-25-20)9-11-26-14-23-17-3-1-2-4-18(17)26/h1-8,14H,9-13H2
• InChIKey: QTFXDFHSNJQVJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5308714
• LogD (pH = 7.4): 3.8383834
• Log P: 3.8448362
• 摩尔折射率: 113.0472 cm^3
• 极化性: 39.36775 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.51
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5