N-{[3-(difluoromethoxy)phenyl]methyl}-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 367384
• Molecular Formular: C19H20F2N2O3
• Molecular Mass: 362.3705064
• Monoisotopic Mass: 362.14419895
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)CNC(=O)c1cc2CCCCc2n(c1=O)C)F
• InChI: InChI=1S/C19H20F2N2O3/c1-23-16-8-3-2-6-13(16)10-15(18(23)25)17(24)22-11-12-5-4-7-14(9-12)26-19(20)21/h4-5,7,9-10,19H,2-3,6,8,11H2,1H3,(H,22,24)
• InChIKey: AWRURMNXUMIJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(difluoromethoxy)phenyl]methyl}-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-{[3-(difluoromethoxy)phenyl]methyl}-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-[3-(difluoromethoxy)benzyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.014335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6868737
• LogD (pH = 7.4): 2.6868737
• Log P: 2.6868737
• Molar Refractivity: 94.2438 cm^3
• Polarizability: 34.91115 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.26
• LOG S: -3.77
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 5