N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-methylbenzamide

• ChemBase ID: 200847
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN(C(=O)c1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN(C(=O)c1ccccc1)C
• InChI: InChI=1S/C19H18N2O3/c1-21(19(23)13-6-4-3-5-7-13)12-15-10-14-11-16(24-2)8-9-17(14)20-18(15)22/h3-11H,12H2,1-2H3,(H,20,22)
• InChIKey: OAPSVQDBGLINBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-methylbenzamide
• IUPAC Traditional name: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-methylbenzamide

Database IDs

• PubChem SID: 164256757
• PubChem CID: 908639

CALCULATED PROPERTIES

• Acid pKa: 11.381809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2865212
• LogD (pH = 7.4): 3.2865415
• Log P: 3.286587
• Molar Refractivity: 92.2213 cm^3
• Polarizability: 36.17306 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (1:1)
• Classification: Derivatives & analogs of Natural Compounds