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

• ChemBase ID: 201996
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1c(nc2c(c1)cc(cc2)OC)O)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN(C(=O)c1ccccc1OC)C
• InChI: InChI=1S/C20H20N2O4/c1-22(20(24)16-6-4-5-7-18(16)26-3)12-14-10-13-11-15(25-2)8-9-17(13)21-19(14)23/h4-11H,12H2,1-3H3,(H,21,23)
• InChIKey: FPVGTMUFTHSEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257906
• PubChem CID: 1427730

CALCULATED PROPERTIES

• Acid pKa: 11.381809
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.12885
• LogD (pH = 7.4): 3.12887
• Log P: 3.1289158
• Molar Refractivity: 98.6845 cm^3
• Polarizability: 38.68554 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (3:2)
• Classification: Derivatives & analogs of Natural Compounds