2-fluoro-N-{[3-methyl-7-(2-phenoxyacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}benzamide

• ChemBase ID: 335313
• Molecular Formular: C25H24FN3O3
• Molecular Mass: 433.4747632
• Monoisotopic Mass: 433.18016986
• SMILES: N1(C(=O)COc2ccccc2)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)COc1ccccc1
• InChI: InChI=1S/C25H24FN3O3/c1-17-22(14-28-25(31)21-9-5-6-10-23(21)26)20-11-12-29(15-18(20)13-27-17)24(30)16-32-19-7-3-2-4-8-19/h2-10,13H,11-12,14-16H2,1H3,(H,28,31)
• InChIKey: BQTVTYGCOMBVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{[3-methyl-7-(2-phenoxyacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}benzamide
• IUPAC Traditional name: 2-fluoro-N-{[3-methyl-7-(2-phenoxyacetyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}benzamide
• Synonyms: 2-fluoro-N-{[3-methyl-7-(phenoxyacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.173806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3827016
• LogD (pH = 7.4): 2.5508442
• Log P: 2.553518
• Molar Refractivity: 119.3823 cm^3
• Polarizability: 45.083385 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -5.39
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6