N-[2-({4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl}formamido)ethyl]acetamide

• ChemBase ID: 33529
• Molecular Formular: C14H15ClN4O3
• Molecular Mass: 322.7469
• Monoisotopic Mass: 322.08326804
• SMILES: n1c(noc1CCl)c1ccc(C(=O)NCCNC(=O)C)cc1
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C14H15ClN4O3/c1-9(20)16-6-7-17-14(21)11-4-2-10(3-5-11)13-18-12(8-15)22-19-13/h2-5H,6-8H2,1H3,(H,16,20)(H,17,21)
• InChIKey: IQQAHVFRECYKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl}formamido)ethyl]acetamide
• IUPAC Traditional name: N-[2-({4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl}formamido)ethyl]acetamide
• Synonyms: N-[2-(Acetylamino)ethyl]-4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzamide

Database IDs

• MDL Number: MFCD12026849
• PubChem SID: 160996836
• PubChem CID: 25219268

CALCULATED PROPERTIES

• Acid pKa: 14.241785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0257765
• LogD (pH = 7.4): 1.0257767
• Log P: 1.0257769
• Molar Refractivity: 92.6478 cm^3
• Polarizability: 30.889292 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false