N-butyl-N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3,4-dimethoxybenzamide

• ChemBase ID: 201642
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN(C(=O)c1cc(c(cc1)OC)OC)CCCC
• Canonical SMILES: CCCCN(C(=O)c1ccc(c(c1)OC)OC)Cc1cc2cc(OC)ccc2nc1O
• InChI: InChI=1S/C24H28N2O5/c1-5-6-11-26(24(28)16-7-10-21(30-3)22(14-16)31-4)15-18-12-17-13-19(29-2)8-9-20(17)25-23(18)27/h7-10,12-14H,5-6,11,15H2,1-4H3,(H,25,27)
• InChIKey: CPEUBELVHHKNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3,4-dimethoxybenzamide
• IUPAC Traditional name: N-butyl-N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3,4-dimethoxybenzamide

Database IDs

• PubChem SID: 164257552
• PubChem CID: 3475832

CALCULATED PROPERTIES

• Acid pKa: 11.381695
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.2950773
• LogD (pH = 7.4): 4.295098
• Log P: 4.2951436
• Molar Refractivity: 119.0213 cm^3
• Polarizability: 46.726944 Å^3
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds