N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase ID: 317142
• Molecular Formular: C21H17FN2O2
• Molecular Mass: 348.3702832
• Monoisotopic Mass: 348.12740601
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)c1ccccc1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccccn1)CNC(=O)c1ccccc1
• InChI: InChI=1S/C21H17FN2O2/c22-16-10-15-11-17(13-24-21(25)14-6-2-1-3-7-14)26-20(15)18(12-16)19-8-4-5-9-23-19/h1-10,12,17H,11,13H2,(H,24,25)
• InChIKey: DPZRHGGPDYWEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC Traditional name: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• Synonyms: N-{[5-fluoro-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.972773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7449467
• LogD (pH = 7.4): 3.7493165
• Log P: 3.7493725
• Molar Refractivity: 96.3888 cm^3
• Polarizability: 37.92621 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.83
• LOG S: -5.72
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4