2-chloro-N-(8-methoxyquinolin-6-yl)pyridine-3-carboxamide

• ChemBase ID: 79328
• Molecular Formular: C16H12ClN3O2
• Molecular Mass: 313.73838
• Monoisotopic Mass: 313.06180432
• SMILES: N(c1cc2c(nccc2)c(c1)OC)C(=O)c1cccnc1Cl
• Canonical SMILES: COc1cc(NC(=O)c2cccnc2Cl)cc2c1nccc2
• InChI: InChI=1S/C16H12ClN3O2/c1-22-13-9-11(8-10-4-2-6-18-14(10)13)20-16(21)12-5-3-7-19-15(12)17/h2-9H,1H3,(H,20,21)
• InChIKey: RUUCECQVFACKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(8-methoxyquinolin-6-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(8-methoxyquinolin-6-yl)pyridine-3-carboxamide
• Synonyms: N3-(8-methoxy-6-quinolyl)-2-chloronicotinamide

Database IDs

• MDL Number: MFCD00112130
• PubChem SID: 162044091
• PubChem CID: 2774970

CALCULATED PROPERTIES

• Acid pKa: 10.047374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6707115
• LogD (pH = 7.4): 2.6707222
• Log P: 2.6716635
• Molar Refractivity: 85.6852 cm^3
• Polarizability: 33.1181 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true