N-[2-(4-{[2-(3,5-difluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide

• ChemBase ID: 318100
• Molecular Formular: C24H23F2N3O3
• Molecular Mass: 439.4545264
• Monoisotopic Mass: 439.17074805
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1cc(cc(c1)F)F)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(Cc1cc(F)cc(c1)F)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C24H23F2N3O3/c1-14-21(13-27-22(30)11-15-9-17(25)12-18(26)10-15)29-24(32-14)19-7-2-3-8-20(19)28-23(31)16-5-4-6-16/h2-3,7-10,12,16H,4-6,11,13H2,1H3,(H,27,30)(H,28,31)
• InChIKey: SQKOBBWZVFYWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-{[2-(3,5-difluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[2-(4-{[2-(3,5-difluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide
• Synonyms: N-{2-[4-({[(3,5-difluorophenyl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.274668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7473714
• LogD (pH = 7.4): 3.7473693
• Log P: 3.7473745
• Molar Refractivity: 126.4316 cm^3
• Polarizability: 43.725433 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -6.28
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7