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

• ChemBase ID: 758700
• Molecular Formular: C27H22F3N3O3
• Molecular Mass: 493.4770896
• Monoisotopic Mass: 493.16132624
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(C(F)(F)F)ccc1)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)c1cccc(c1)C(F)(F)F)C)Cc1ccccc1
• InChI: InChI=1S/C27H22F3N3O3/c1-17-23(16-31-25(35)19-10-7-11-20(15-19)27(28,29)30)33-26(36-17)21-12-5-6-13-22(21)32-24(34)14-18-8-3-2-4-9-18/h2-13,15H,14,16H2,1H3,(H,31,35)(H,32,34)
• InChIKey: FXPZUUFJVUTEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.572563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9696255
• LogD (pH = 7.4): 4.969626
• Log P: 4.969629
• Molar Refractivity: 140.6428 cm^3
• Polarizability: 48.084087 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: 3.75
• LOG S: -8.38
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7