(2S,6R)-4-{4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzoyl}-2,6-dimethylmorpholine

• ChemBase ID: 33523
• Molecular Formular: C16H18ClN3O3
• Molecular Mass: 335.78542
• Monoisotopic Mass: 335.10366913
• SMILES: N1(C(=O)c2ccc(c3nc(on3)CCl)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C16H18ClN3O3/c1-10-8-20(9-11(2)22-10)16(21)13-5-3-12(4-6-13)15-18-14(7-17)23-19-15/h3-6,10-11H,7-9H2,1-2H3/t10-,11+
• InChIKey: KGBJFFJRVIQYJU-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6R)-4-{4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzoyl}-2,6-dimethylmorpholine
• IUPAC Traditional name: (2S,6R)-4-{4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzoyl}-2,6-dimethylmorpholine
• Synonyms: (2R,6S)-4-{4-[5-(Chloromethyl)-1,2,4-oxadiazol-3-yl]benzoyl}-2,6-dimethylmorpholine

Database IDs

• MDL Number: MFCD12026843
• PubChem SID: 160996830
• PubChem CID: 25219262

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7114027
• LogD (pH = 7.4): 2.7114036
• Log P: 2.7114036
• Molar Refractivity: 98.063 cm^3
• Polarizability: 33.283836 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false