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

• ChemBase ID: 349278
• Molecular Formular: C23H21F2N3O3S
• Molecular Mass: 457.4929464
• Monoisotopic Mass: 457.12716899
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3c(cc(cc3)F)F)CC2)cnc1C)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C23H21F2N3O3S/c1-15-21(13-27-32(30,31)18-5-3-2-4-6-18)19-9-10-28(14-16(19)12-26-15)23(29)20-8-7-17(24)11-22(20)25/h2-8,11-12,27H,9-10,13-14H2,1H3
• InChIKey: DFRDBEJJQPEGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1705475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6196105
• LogD (pH = 7.4): 2.7855859
• Log P: 2.7888815
• Molar Refractivity: 117.3866 cm^3
• Polarizability: 44.526802 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -5.6
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4