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

• ChemBase ID: 100300
• Molecular Formular: C12H11ClFN3O2
• Molecular Mass: 283.6860432
• Monoisotopic Mass: 283.05238251
• SMILES: n1c(c(c(o1)N)C(=O)Nc1cc(c(cc1)F)Cl)CC
• Canonical SMILES: CCc1noc(c1C(=O)Nc1ccc(c(c1)Cl)F)N
• InChI: InChI=1S/C12H11ClFN3O2/c1-2-9-10(11(15)19-17-9)12(18)16-6-3-4-8(14)7(13)5-6/h3-5H,2,15H2,1H3,(H,16,18)
• InChIKey: YNXKJVFDOINIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03856022
• PubChem SID: 162086873
• PubChem CID: 715872

CALCULATED PROPERTIES

• Acid pKa: 9.585356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9185712
• LogD (pH = 7.4): 2.9160087
• Log P: 2.9186938
• Molar Refractivity: 71.2268 cm^3
• Polarizability: 25.40897 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant