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

• ChemBase ID: 478832
• Molecular Formular: C27H25N3O3S
• Molecular Mass: 471.5707
• Monoisotopic Mass: 471.16166268
• SMILES: c1(nc(c(o1)C)CNC(=O)CSc1ccccc1)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C27H25N3O3S/c1-19-24(17-28-26(32)18-34-21-12-6-3-7-13-21)30-27(33-19)22-14-8-9-15-23(22)29-25(31)16-20-10-4-2-5-11-20/h2-15H,16-18H2,1H3,(H,28,32)(H,29,31)
• InChIKey: DOBALLRSMDZYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.528802
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2290606
• LogD (pH = 7.4): 4.229061
• Log P: 4.229064
• Molar Refractivity: 146.404 cm^3
• Polarizability: 52.197067 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -6.74
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 9