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

• ChemBase ID: 478394
• Molecular Formular: C16H14FN5O3
• Molecular Mass: 343.3124632
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(6-hydroxypyrimidin-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(6-hydroxypyrimidin-4-yl)methyl]propanamide
• Synonyms: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(6-hydroxypyrimidin-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.680125
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9610071
• LogD (pH = 7.4): 1.9609867
• Log P: 1.9610089
• Molar Refractivity: 97.4036 cm^3
• Polarizability: 32.486088 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.58
• LOG S: -2.2
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 6