5-ethoxy-N-methyl-2-phenyl-1,3-oxazole-4-carboxamide

• ChemBase ID: 804293
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: o1c(nc(c1OCC)C(=O)NC)c1ccccc1
• Canonical SMILES: CCOc1oc(nc1C(=O)NC)c1ccccc1
• InChI: InChI=1S/C13H14N2O3/c1-3-17-13-10(11(16)14-2)15-12(18-13)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,14,16)
• InChIKey: ZEVDMLFFWVNXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-N-methyl-2-phenyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 5-ethoxy-N-methyl-2-phenyl-1,3-oxazole-4-carboxamide
• Synonyms: 5-ETHOXY-N-METHYL-2-PHENYLOXAZOLE-4-CARBOXAMIDE

Database IDs

• CAS Number: 128242-89-7

CALCULATED PROPERTIES

• Acid pKa: 12.082502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6885017
• LogD (pH = 7.4): 1.6884938
• Log P: 1.6885018
• Molar Refractivity: 75.9372 cm^3
• Polarizability: 25.645304 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%