4-(4-fluorophenyl)-N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)-4-oxobutanamide

• ChemBase ID: 348840
• Molecular Formular: C26H28FN3O4
• Molecular Mass: 465.5166232
• Monoisotopic Mass: 465.20638461
• SMILES: n1c(oc(c1CNC(=O)CCC(=O)c1ccc(cc1)F)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)CCC(=O)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C26H28FN3O4/c1-16(2)13-25(33)29-21-6-4-5-19(14-21)26-30-22(17(3)34-26)15-28-24(32)12-11-23(31)18-7-9-20(27)10-8-18/h4-10,14,16H,11-13,15H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: MMZLANSBGBSQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)-4-oxobutanamide
• IUPAC Traditional name: 4-(4-fluorophenyl)-N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)-4-oxobutanamide
• Synonyms: 4-(4-fluorophenyl)-N-[(5-methyl-2-{3-[(3-methylbutanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.107282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.557189
• LogD (pH = 7.4): 3.5571926
• Log P: 3.5571935
• Molar Refractivity: 137.98 cm^3
• Polarizability: 48.48771 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.56
• LOG S: -6.67
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 9