N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)acetamide

• ChemBase ID: 548823
• Molecular Formular: C27H35FN4O4
• Molecular Mass: 498.5896032
• Monoisotopic Mass: 498.26423384
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)Cc1ccc(F)cc1)CCN(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)Cc1ccc(cc1)F)CCN(C)C)c(n2)N(C)C
• InChI: InChI=1S/C27H35FN4O4/c1-30(2)12-13-32(24(33)14-18-8-10-20(28)11-9-18)17-19-15-21-22(29-27(19)31(3)4)16-23(34-5)26(36-7)25(21)35-6/h8-11,15-16H,12-14,17H2,1-7H3
• InChIKey: UDJRIKBJGTVJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)acetamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)acetamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-2-(4-fluorophenyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 4.54
• LOG S: -3.73
• Polar Surface Area: 67.37 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.5677093
• LogD (pH = 7.4): 2.3226962
• Log P: 3.5243654
• Molar Refractivity: 139.8823 cm^3
• Polarizability: 54.17861 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 11