4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-N-methylbenzamide

• ChemBase ID: 33521
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: n1c(noc1CCl)c1ccc(C(=O)N(C2CCCCC2)C)cc1
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C17H20ClN3O2/c1-21(14-5-3-2-4-6-14)17(22)13-9-7-12(8-10-13)16-19-15(11-18)23-20-16/h7-10,14H,2-6,11H2,1H3
• InChIKey: VSOMEIXMMUEPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-N-methylbenzamide
• IUPAC Traditional name: 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-N-methylbenzamide
• Synonyms: 4-[5-(Chloromethyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-N-methylbenzamide

Database IDs

• MDL Number: MFCD12026841
• PubChem SID: 160996828
• PubChem CID: 25219260

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.879506
• LogD (pH = 7.4): 3.8795075
• Log P: 3.8795078
• Molar Refractivity: 101.1651 cm^3
• Polarizability: 34.392296 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false