2,5-dioxo-6-(2-phenoxyethyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 318860
• Molecular Formular: C17H13N3O3
• Molecular Mass: 307.30342
• Monoisotopic Mass: 307.09569129
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCOc1ccccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCOc1ccccc1
• InChI: InChI=1S/C17H13N3O3/c18-11-12-10-14-15(19-16(12)21)6-7-20(17(14)22)8-9-23-13-4-2-1-3-5-13/h1-7,10H,8-9H2,(H,19,21)
• InChIKey: DVRJXKHYHLXPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-(2-phenoxyethyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dioxo-6-(2-phenoxyethyl)-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2,5-dioxo-6-(2-phenoxyethyl)-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): 0.66453797
• LogD (pH = 7.4): 0.65103555
• Log P: 0.66471356
• Molar Refractivity: 85.2155 cm^3
• Polarizability: 31.361755 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: -3.25
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 4