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

• ChemBase ID: 367133
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCOCCC
• Canonical SMILES: CCCOCCCn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C15H17N3O3/c1-2-7-21-8-3-5-18-6-4-13-12(15(18)20)9-11(10-16)14(19)17-13/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,19)
• InChIKey: ZETJWPBAHGFPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08719705
• LogD (pH = 7.4): -0.10069796
• Log P: -0.08702145
• Molar Refractivity: 79.8448 cm^3
• Polarizability: 29.167297 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.36
• LOG S: -2.56
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 6