2-methoxy-6-[2-(oxan-3-yl)ethyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 713165
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCC1COCCC1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCC1CCCOC1
• InChI: InChI=1S/C17H19N3O3/c1-22-16-13(10-18)9-14-15(19-16)5-7-20(17(14)21)6-4-12-3-2-8-23-11-12/h5,7,9,12H,2-4,6,8,11H2,1H3
• InChIKey: DHRKDIIHWMWADW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-[2-(oxan-3-yl)ethyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-6-[2-(oxan-3-yl)ethyl]-5-oxo-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-methoxy-5-oxo-6-[2-(tetrahydro-2H-pyran-3-yl)ethyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7231324
• LogD (pH = 7.4): 1.7231325
• Log P: 1.7231325
• Molar Refractivity: 86.1213 cm^3
• Polarizability: 32.29104 Å^3
• Polar Surface Area: 75.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.57
• LOG S: -3.94
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 4