6-{[1-(ethoxymethyl)cyclopropyl]methyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 785377
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CC1(CC1)COCC
• Canonical SMILES: CCOCC1(CC1)Cn1ccc2c(c1=O)cc(c(n2)OC)C#N
• InChI: InChI=1S/C17H19N3O3/c1-3-23-11-17(5-6-17)10-20-7-4-14-13(16(20)21)8-12(9-18)15(19-14)22-2/h4,7-8H,3,5-6,10-11H2,1-2H3
• InChIKey: SQAFPMBDWHCWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(ethoxymethyl)cyclopropyl]methyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-{[1-(ethoxymethyl)cyclopropyl]methyl}-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-{[1-(ethoxymethyl)cyclopropyl]methyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7345183
• LogD (pH = 7.4): 1.7345184
• Log P: 1.7345184
• Molar Refractivity: 85.8414 cm^3
• Polarizability: 32.29103 Å^3
• Polar Surface Area: 75.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.67
• LOG S: -4.03
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 6