6-[(2,6-difluorophenyl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 532474
• Molecular Formular: C16H9F2N3O2
• Molecular Mass: 313.2583664
• Monoisotopic Mass: 313.06628298
• SMILES: c12c(=O)n(Cc3c(F)cccc3F)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1c(F)cccc1F
• InChI: InChI=1S/C16H9F2N3O2/c17-12-2-1-3-13(18)11(12)8-21-5-4-14-10(16(21)23)6-9(7-19)15(22)20-14/h1-6H,8H2,(H,20,22)
• InChIKey: VQMFCHHOAGQXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2,6-difluorophenyl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[(2,6-difluorophenyl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-(2,6-difluorobenzyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0303653
• LogD (pH = 7.4): 1.0168588
• Log P: 1.030541
• Molar Refractivity: 79.7087 cm^3
• Polarizability: 28.300089 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.28
• LOG S: -3.3
• Polar Surface Area: 78.65 Å^2
• Rotatable Bonds: 2