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

• ChemBase ID: 317802
• Molecular Formular: C25H23N3O3S
• Molecular Mass: 445.53342
• Monoisotopic Mass: 445.14601261
• SMILES: n1c(oc(c1CNC(=O)Cc1sccc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)Cc1cccs1
• InChI: InChI=1S/C25H23N3O3S/c1-17-22(16-26-23(29)15-21-8-5-13-32-21)28-25(31-17)19-9-11-20(12-10-19)27-24(30)14-18-6-3-2-4-7-18/h2-13H,14-16H2,1H3,(H,26,29)(H,27,30)
• InChIKey: VEXUBVWWOCMEMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.206795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9848223
• LogD (pH = 7.4): 3.9848263
• Log P: 3.984827
• Molar Refractivity: 135.6104 cm^3
• Polarizability: 47.79298 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: 3.31
• LOG S: -6.94
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 8