6-methoxy-2-oxo-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 552950
• Molecular Formular: C13H13F3N2O3
• Molecular Mass: 302.2491296
• Monoisotopic Mass: 302.08782695
• SMILES: c12C(C(=O)NCC(F)(F)F)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C13H13F3N2O3/c1-21-7-2-3-10-8(4-7)9(5-11(19)18-10)12(20)17-6-13(14,15)16/h2-4,9H,5-6H2,1H3,(H,17,20)(H,18,19)
• InChIKey: QLXGZABZFATMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-oxo-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-methoxy-2-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-methoxy-2-oxo-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.453698
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.953479
• LogD (pH = 7.4): 0.9501383
• Log P: 0.9535218
• Molar Refractivity: 69.058 cm^3
• Polarizability: 25.071863 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -2.23
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4