3-fluoro-N-[4-(pyrimidin-5-yl)phenyl]benzamide

• ChemBase ID: 478378
• Molecular Formular: C17H12FN3O
• Molecular Mass: 293.2950832
• Monoisotopic Mass: 293.09644024
• SMILES: C(=O)(Nc1ccc(c2cncnc2)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccc(cc1)c1cncnc1
• InChI: InChI=1S/C17H12FN3O/c18-15-3-1-2-13(8-15)17(22)21-16-6-4-12(5-7-16)14-9-19-11-20-10-14/h1-11H,(H,21,22)
• InChIKey: PAZAJEFBCOLIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-[4-(pyrimidin-5-yl)phenyl]benzamide
• IUPAC Traditional name: 3-fluoro-N-[4-(pyrimidin-5-yl)phenyl]benzamide
• Synonyms: 3-fluoro-N-(4-pyrimidin-5-ylphenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.016198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9315228
• LogD (pH = 7.4): 2.9315462
• Log P: 2.9315476
• Molar Refractivity: 83.6084 cm^3
• Polarizability: 31.742819 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -3.48
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3