N-{[6-(2,3-difluorophenyl)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 767890
• Molecular Formular: C14H12F2N2O
• Molecular Mass: 262.2546864
• Monoisotopic Mass: 262.09176945
• SMILES: c1(c(c(F)ccc1)F)c1ncc(CNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1cccc(c1F)F
• InChI: InChI=1S/C14H12F2N2O/c1-9(19)17-7-10-5-6-13(18-8-10)11-3-2-4-12(15)14(11)16/h2-6,8H,7H2,1H3,(H,17,19)
• InChIKey: PKFOQVUTERANMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(2,3-difluorophenyl)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: N-{[6-(2,3-difluorophenyl)pyridin-3-yl]methyl}acetamide
• Synonyms: N-{[6-(2,3-difluorophenyl)pyridin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.979655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0172238
• LogD (pH = 7.4): 2.0186496
• Log P: 2.018668
• Molar Refractivity: 67.0153 cm^3
• Polarizability: 26.4327 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.59
• LOG S: -2.47
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3