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

• ChemBase ID: 357117
• Molecular Formular: C24H23F2N3O3
• Molecular Mass: 439.4545264
• Monoisotopic Mass: 439.17074805
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1c(c(F)ccc1)F)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(Cc1cccc(c1F)F)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C24H23F2N3O3/c1-14-20(13-27-21(30)12-16-8-5-10-18(25)22(16)26)29-24(32-14)17-9-2-3-11-19(17)28-23(31)15-6-4-7-15/h2-3,5,8-11,15H,4,6-7,12-13H2,1H3,(H,27,30)(H,28,31)
• InChIKey: LBXQJBQOOHMPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.044877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7473714
• LogD (pH = 7.4): 3.7473657
• Log P: 3.7473745
• Molar Refractivity: 126.4316 cm^3
• Polarizability: 43.72322 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: 2.0
• LOG S: -6.14
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7