6-chloro-N-(5-methyl-1,2-oxazol-3-yl)hexanamide

• ChemBase ID: 81204
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: n1c(cc(o1)C)NC(=O)CCCCCCl
• Canonical SMILES: Cc1cc(no1)NC(=O)CCCCCCl
• InChI: InChI=1S/C10H15ClN2O2/c1-8-7-9(13-15-8)12-10(14)5-3-2-4-6-11/h7H,2-6H2,1H3,(H,12,13,14)
• InChIKey: MARXXYSJJLWPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
• IUPAC Traditional name: 6-chloro-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
• Synonyms: N1-(5-methylisoxazol-3-yl)-6-chlorohexanamide

Database IDs

• MDL Number: MFCD00120813
• PubChem SID: 162068323
• PubChem CID: 2777055

CALCULATED PROPERTIES

• Acid pKa: 11.258062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3216746
• LogD (pH = 7.4): 2.3216183
• Log P: 2.3216755
• Molar Refractivity: 61.2358 cm^3
• Polarizability: 22.22866 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true