6-[2-(2-fluorophenoxy)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 512301
• Molecular Formular: C17H12FN3O3
• Molecular Mass: 325.2938832
• Monoisotopic Mass: 325.08626948
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCOc1c(F)cccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCOc1ccccc1F
• InChI: InChI=1S/C17H12FN3O3/c18-13-3-1-2-4-15(13)24-8-7-21-6-5-14-12(17(21)23)9-11(10-19)16(22)20-14/h1-6,9H,7-8H2,(H,20,22)
• InChIKey: INMMFQKDLNBHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8072399
• LogD (pH = 7.4): 0.79373753
• Log P: 0.80741554
• Molar Refractivity: 85.4319 cm^3
• Polarizability: 31.088955 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -3.38
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 4