4,4,4-trifluoro-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

• ChemBase ID: 475263
• Molecular Formular: C24H23F3N2O2
• Molecular Mass: 428.4468296
• Monoisotopic Mass: 428.17116265
• SMILES: c12c(c3cc4c(nc(cc4)C)cc3)cc(cc1CC(O2)CNC(=O)CCC(F)(F)F)C
• Canonical SMILES: O=C(CCC(F)(F)F)NCC1Cc2c(O1)c(cc(c2)C)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C24H23F3N2O2/c1-14-9-18-12-19(13-28-22(30)7-8-24(25,26)27)31-23(18)20(10-14)16-5-6-21-17(11-16)4-3-15(2)29-21/h3-6,9-11,19H,7-8,12-13H2,1-2H3,(H,28,30)
• InChIKey: GWZLPOKVBOUWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• IUPAC Traditional name: 4,4,4-trifluoro-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• Synonyms: 4,4,4-trifluoro-N-{[5-methyl-7-(2-methyl-6-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.24187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.594238
• LogD (pH = 7.4): 4.7201533
• Log P: 4.7220306
• Molar Refractivity: 111.596 cm^3
• Polarizability: 44.527893 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.41
• LOG S: -7.89
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5