N-(5-tert-butyl-1,2-oxazol-3-yl)-2-chloroacetamide

• ChemBase ID: 312331
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: c1c(noc1C(C)(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1noc(c1)C(C)(C)C
• InChI: InChI=1S/C9H13ClN2O2/c1-9(2,3)6-4-7(12-14-6)11-8(13)5-10/h4H,5H2,1-3H3,(H,11,12,13)
• InChIKey: MZAGTAPJCLVZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-tert-butyl-1,2-oxazol-3-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(5-tert-butyl-1,2-oxazol-3-yl)-2-chloroacetamide
• Synonyms: N-(5-tert-butyl-3-isoxazolyl)-2-chloroacetamide

Database IDs

• CAS Number: 55809-27-3
• MDL Number: MFCD08691901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.172359
• LogD (pH = 7.4): 2.172267
• Log P: 2.1723604
• Molar Refractivity: 55.9731 cm^3
• Polarizability: 20.4076 Å^3
• Polar Surface Area: 55.13 Å^2