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

• ChemBase编号: 340453
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2CCCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C18H17FN4O/c19-15-6-3-13(4-7-15)11-16-21-18(24-22-16)14-5-8-17(20-12-14)23-9-1-2-10-23/h3-8,12H,1-2,9-11H2
• InChIKey: VBUBTFJIYOYVEL-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-(pyrrolidin-1-yl)pyridine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(pyrrolidin-1-yl)pyridine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidin-1-ylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.195608
• LogD (pH = 7.4): 4.278974
• Log P: 4.280153
• 摩尔折射率: 101.4646 cm^3
• 极化性: 33.61186 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.8
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4