4-{4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzoyl}morpholine

• ChemBase ID: 33522
• Molecular Formular: C14H14ClN3O3
• Molecular Mass: 307.73226
• Monoisotopic Mass: 307.072369
• SMILES: n1c(noc1CCl)c1ccc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C14H14ClN3O3/c15-9-12-16-13(17-21-12)10-1-3-11(4-2-10)14(19)18-5-7-20-8-6-18/h1-4H,5-9H2
• InChIKey: XCZQHIOUZOHRII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026842
• PubChem SID: 160996829
• PubChem CID: 25219261

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8904144
• LogD (pH = 7.4): 1.8904147
• Log P: 1.8904147
• Molar Refractivity: 89.2254 cm^3
• Polarizability: 29.626396 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