N-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N-cyclopropyl-2-methylpropanamide

• ChemBase ID: 500972
• Molecular Formular: C24H25ClN2O2
• Molecular Mass: 408.9205
• Monoisotopic Mass: 408.16045573
• SMILES: N(C(=O)C(C)C)(Cc1c(nc2c(c1)ccc(c2)OC)c1ccc(cc1)Cl)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C(C)C)C1CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H25ClN2O2/c1-15(2)24(28)27(20-9-10-20)14-18-12-17-6-11-21(29-3)13-22(17)26-23(18)16-4-7-19(25)8-5-16/h4-8,11-13,15,20H,9-10,14H2,1-3H3
• InChIKey: GWHOWTBZNUHMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N-cyclopropyl-2-methylpropanamide
• IUPAC Traditional name: N-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N-cyclopropyl-2-methylpropanamide
• Synonyms: N-{[2-(4-chlorophenyl)-7-methoxy-3-quinolinyl]methyl}-N-cyclopropyl-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.476568
• LogD (pH = 7.4): 5.487585
• Log P: 5.487727
• Molar Refractivity: 115.238 cm^3
• Polarizability: 47.516876 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 4.85
• LOG S: -4.75