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

• ChemBase ID: 848816
• Molecular Formular: C29H24N4O4
• Molecular Mass: 492.52526
• Monoisotopic Mass: 492.17975527
• SMILES: c1(nc(c(o1)C)CNC(=O)c1noc(c1)c1ccccc1)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)c1noc(c1)c1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H24N4O4/c1-19-25(18-30-28(35)24-17-26(37-33-24)21-12-6-3-7-13-21)32-29(36-19)22-14-8-9-15-23(22)31-27(34)16-20-10-4-2-5-11-20/h2-15,17H,16,18H2,1H3,(H,30,35)(H,31,34)
• InChIKey: ZEQWURGXGMLMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.245153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4093995
• LogD (pH = 7.4): 4.4093966
• Log P: 4.4094024
• Molar Refractivity: 150.7528 cm^3
• Polarizability: 54.038506 Å^3
• Polar Surface Area: 110.26 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: 3.4
• LOG S: -7.97
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 8