N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3,5-dimethoxy-N-methylbenzamide

• ChemBase ID: 199908
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN(C(=O)c1cc(cc(c1)OC)OC)C
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N(Cc1cc2cc(OC)ccc2nc1O)C
• InChI: InChI=1S/C21H22N2O5/c1-23(21(25)14-9-17(27-3)11-18(10-14)28-4)12-15-7-13-8-16(26-2)5-6-19(13)22-20(15)24/h5-11H,12H2,1-4H3,(H,22,24)
• InChIKey: KXHGJCACFPGOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3,5-dimethoxy-N-methylbenzamide
• IUPAC Traditional name: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3,5-dimethoxy-N-methylbenzamide

Database IDs

• PubChem SID: 164255818
• PubChem CID: 3741832

CALCULATED PROPERTIES

• Acid pKa: 11.381809
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9711788
• LogD (pH = 7.4): 2.9711988
• Log P: 2.9712443
• Molar Refractivity: 105.1477 cm^3
• Polarizability: 41.20284 Å^3
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds