3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(6-hydroxypyrimidin-4-yl)methyl]propanamide

• ChemBase编号: 478394
• 分子式: C16H14FN5O3
• 平均质量: 343.3124632
• 单一同位素质量: 343.10806755
• SMILES: c1(nc(on1)CCC(=O)NCc1cc(ncn1)O)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1ncnc(c1)O)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C16H14FN5O3/c17-12-4-2-1-3-11(12)16-21-15(25-22-16)6-5-13(23)18-8-10-7-14(24)20-9-19-10/h1-4,7,9H,5-6,8H2,(H,18,23)(H,19,20,24)
• InChIKey: BOWLXSWHWHTSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(6-hydroxypyrimidin-4-yl)methyl]propanamide
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(6-hydroxypyrimidin-4-yl)methyl]propanamide
• 别名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(6-hydroxypyrimidin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.680125
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9610071
• LogD (pH = 7.4): 1.9609867
• Log P: 1.9610089
• 摩尔折射率: 97.4036 cm^3
• 极化性: 32.486088 Å^3
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.2
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6