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

• ChemBase ID: 316946
• Molecular Formular: C28H24N4O5
• Molecular Mass: 496.51396
• Monoisotopic Mass: 496.17466989
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NCc1nc(oc1C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)Cn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C28H24N4O5/c1-18-22(16-29-26(34)17-32-23-9-5-6-10-24(23)37-28(32)35)31-27(36-18)20-11-13-21(14-12-20)30-25(33)15-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,29,34)(H,30,33)
• InChIKey: VGQMIWWBTCMSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.836895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1346226
• LogD (pH = 7.4): 3.1346262
• Log P: 3.1346276
• Molar Refractivity: 146.8196 cm^3
• Polarizability: 52.132256 Å^3
• Polar Surface Area: 113.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.92
• LOG S: -6.49
• Polar Surface Area: 119.37 Å^2
• Rotatable Bonds: 8