N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylprop-2-ynamide

• ChemBase ID: 378900
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: c1(nc(c(o1)C)CNC(=O)C#Cc1ccccc1)c1c(NC(=O)C)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)C)C#Cc1ccccc1
• InChI: InChI=1S/C22H19N3O3/c1-15-20(14-23-21(27)13-12-17-8-4-3-5-9-17)25-22(28-15)18-10-6-7-11-19(18)24-16(2)26/h3-11H,14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: ZJKIXARLLJTWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylprop-2-ynamide
• IUPAC Traditional name: N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylprop-2-ynamide
• Synonyms: N-({2-[2-(acetylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-phenyl-2-propynamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.67168
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7788124
• LogD (pH = 7.4): 2.7788134
• Log P: 2.7788155
• Molar Refractivity: 115.0813 cm^3
• Polarizability: 40.28768 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -6.12
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6