N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)benzamide

• ChemBase ID: 629456
• Molecular Formular: C27H33F3N4O4
• Molecular Mass: 534.5705296
• Monoisotopic Mass: 534.24539022
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)c1c(C(F)(F)F)cccc1)CCN(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1ccccc1C(F)(F)F)CCN(C)C)c(n2)N(C)C
• InChI: InChI=1S/C27H33F3N4O4/c1-32(2)12-13-34(26(35)18-10-8-9-11-20(18)27(28,29)30)16-17-14-19-21(31-25(17)33(3)4)15-22(36-5)24(38-7)23(19)37-6/h8-11,14-15H,12-13,16H2,1-7H3
• InChIKey: IRFYUBSYYBQUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)benzamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.1877047
• LogD (pH = 7.4): 3.0781388
• Log P: 4.2793465
• Molar Refractivity: 141.5882 cm^3
• Polarizability: 53.455395 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.46
• LOG S: -3.64
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 5