5-amino-N-(3,5-dichlorophenyl)-3-ethyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 76689
• Molecular Formular: C12H11Cl2N3O2
• Molecular Mass: 300.14064
• Monoisotopic Mass: 299.02283197
• SMILES: n1c(c(c(o1)N)C(=O)Nc1cc(cc(c1)Cl)Cl)CC
• Canonical SMILES: CCc1noc(c1C(=O)Nc1cc(Cl)cc(c1)Cl)N
• InChI: InChI=1S/C12H11Cl2N3O2/c1-2-9-10(11(15)19-17-9)12(18)16-8-4-6(13)3-7(14)5-8/h3-5H,2,15H2,1H3,(H,16,18)
• InChIKey: OPGQBONMWDHYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(3,5-dichlorophenyl)-3-ethyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 5-amino-N-(3,5-dichlorophenyl)-3-ethyl-1,2-oxazole-4-carboxamide
• Synonyms: 5-Amino-N-(3,5-dichlorophenyl)-3-ethylisoxazole-4-carboxamide

Database IDs

• MDL Number: MFCD03990510
• PubChem SID: 162041593
• PubChem CID: 1382058

CALCULATED PROPERTIES

• Acid pKa: 9.243044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3798733
• LogD (pH = 7.4): 3.3741565
• Log P: 3.3800364
• Molar Refractivity: 75.8152 cm^3
• Polarizability: 27.550064 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant