2-(dimethylamino)-N-{2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

• ChemBase ID: 700901
• Molecular Formular: C20H20F3N3O2
• Molecular Mass: 391.3869096
• Monoisotopic Mass: 391.15076156
• SMILES: C1(c2c(NC(=O)C1)cc(NC(=O)CN(C)C)cc2)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(CC(=O)Nc1ccc2c(c1)NC(=O)CC2c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C20H20F3N3O2/c1-26(2)11-19(28)24-12-7-8-14-15(10-18(27)25-17(14)9-12)13-5-3-4-6-16(13)20(21,22)23/h3-9,15H,10-11H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: LRBCKZQHPRSAHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-{2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-{2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-7-yl}acetamide
• Synonyms: 2-(dimethylamino)-N-{2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.056236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.292076
• LogD (pH = 7.4): 2.7512102
• Log P: 2.9444993
• Molar Refractivity: 103.0952 cm^3
• Polarizability: 37.044 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -4.44
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4