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

• ChemBase ID: 334025
• Molecular Formular: C17H17FN2O2
• Molecular Mass: 300.3274832
• Monoisotopic Mass: 300.12740601
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)CC)F
• Canonical SMILES: CCC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccccn1
• InChI: InChI=1S/C17H17FN2O2/c1-2-16(21)20-10-13-8-11-7-12(18)9-14(17(11)22-13)15-5-3-4-6-19-15/h3-7,9,13H,2,8,10H2,1H3,(H,20,21)
• InChIKey: ILIPGSZOBKOWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.733804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5913084
• LogD (pH = 7.4): 2.5956779
• Log P: 2.595734
• Molar Refractivity: 80.3452 cm^3
• Polarizability: 32.23332 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: 2.63
• LOG S: -4.1
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3