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

• ChemBase ID: 313958
• Molecular Formular: C24H25F2N3O3
• Molecular Mass: 441.4704064
• Monoisotopic Mass: 441.18639812
• SMILES: n1c(oc(c1CNC(=O)Cc1cc(cc(c1)F)F)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C24H25F2N3O3/c1-14(2)7-23(31)28-20-6-4-5-17(11-20)24-29-21(15(3)32-24)13-27-22(30)10-16-8-18(25)12-19(26)9-16/h4-6,8-9,11-12,14H,7,10,13H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: SNEHGJJJDLUZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4580345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.955129
• LogD (pH = 7.4): 3.9551299
• Log P: 3.9551334
• Molar Refractivity: 128.2079 cm^3
• Polarizability: 44.43802 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.64
• LOG S: -7.02
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7