2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-2-methylpropan-1-ol

• ChemBase编号: 621272
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: n1c(noc1c1cnc(NC(CO)(C)C)cc1)c1c(F)cccc1
• Canonical SMILES: OCC(Nc1ccc(cn1)c1onc(n1)c1ccccc1F)(C)C
• InChI: InChI=1S/C17H17FN4O2/c1-17(2,10-23)21-14-8-7-11(9-19-14)16-20-15(22-24-16)12-5-3-4-6-13(12)18/h3-9,23H,10H2,1-2H3,(H,19,21)
• InChIKey: WFMBPVMXEWXFDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-2-methylpropan-1-ol
• IUPAC传统名: 2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-2-methylpropan-1-ol
• 别名: 2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)-2-methyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.779954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0648017
• LogD (pH = 7.4): 3.1684954
• Log P: 3.1700003
• 摩尔折射率: 111.1029 cm^3
• 极化性: 33.89654 Å^3
• 极化表面积: 84.07 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: 2
• Log P: 2.94
• LOG S: -4.16
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5