6-fluoro-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 435966
• Molecular Formular: C17H14F4N2O3
• Molecular Mass: 370.2982728
• Monoisotopic Mass: 370.0940552
• SMILES: c1(c(cc(o1)C)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)C(F)(F)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1cc(oc1C(F)(F)F)C)F
• InChI: InChI=1S/C17H14F4N2O3/c1-8-4-9(15(26-8)17(19,20)21)7-22-16(25)12-6-14(24)23-13-3-2-10(18)5-11(12)13/h2-5,12H,6-7H2,1H3,(H,22,25)(H,23,24)
• InChIKey: JXAKZQAZWRWZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.678934
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1609282
• LogD (pH = 7.4): 2.1609263
• Log P: 2.1609282
• Molar Refractivity: 85.488 cm^3
• Polarizability: 30.513462 Å^3
• Polar Surface Area: 71.34 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: 2.44
• LOG S: -3.98
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 4