N-{[7-(2,3-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase ID: 743437
• Molecular Formular: C24H23F2N3O3S
• Molecular Mass: 471.5195264
• Monoisotopic Mass: 471.14281905
• SMILES: C(=O)(c1c(c(F)ccc1)F)N1Cc2c(c(CNS(=O)(=O)Cc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C24H23F2N3O3S/c1-16-21(13-28-33(31,32)15-17-6-3-2-4-7-17)19-10-11-29(14-18(19)12-27-16)24(30)20-8-5-9-22(25)23(20)26/h2-9,12,28H,10-11,13-15H2,1H3
• InChIKey: FGOKISQBZKRXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2,3-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-{[7-(2,3-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• Synonyms: N-{[7-(2,3-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.078611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3817132
• LogD (pH = 7.4): 2.5475495
• Log P: 2.5510178
• Molar Refractivity: 121.974 cm^3
• Polarizability: 46.38805 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -6.13
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5