5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(1,2-oxazolidin-2-yl)pyridine

• ChemBase编号: 747821
• 分子式: C17H15FN4O2
• 平均质量: 326.3250032
• 单一同位素质量: 326.11790396
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2OCCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCCO1
• InChI: InChI=1S/C17H15FN4O2/c18-14-5-2-12(3-6-14)10-15-20-17(24-21-15)13-4-7-16(19-11-13)22-8-1-9-23-22/h2-7,11H,1,8-10H2
• InChIKey: LQSNCZXFEWZMHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(1,2-oxazolidin-2-yl)pyridine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(1,2-oxazolidin-2-yl)pyridine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-(2-isoxazolidinyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6908746
• LogD (pH = 7.4): 3.6919787
• Log P: 3.6919928
• 摩尔折射率: 107.6662 cm^3
• 极化性: 32.492397 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.99
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4