N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(naphthalen-1-yl)acetamide

• ChemBase ID: 401337
• Molecular Formular: C31H27N3O3
• Molecular Mass: 489.56438
• Monoisotopic Mass: 489.20524174
• SMILES: n1c(oc(c1CNC(=O)Cc1c2c(ccc1)cccc2)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1cccc2c1cccc2)NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C31H27N3O3/c1-21-28(20-32-29(35)19-25-12-7-11-23-10-5-6-13-27(23)25)34-31(37-21)24-14-16-26(17-15-24)33-30(36)18-22-8-3-2-4-9-22/h2-17H,18-20H2,1H3,(H,32,35)(H,33,36)
• InChIKey: FHIQFKXDZFYYAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(naphthalen-1-yl)acetamide
• IUPAC Traditional name: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(naphthalen-1-yl)acetamide
• Synonyms: N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-2-(1-naphthyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -8.05
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 4.61

JChem

• Molar Refractivity: 155.1707 cm^3
• Polarizability: 56.691677 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 13.319343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0614176
• LogD (pH = 7.4): 5.061422
• Log P: 5.0614223