3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-(cyclohexylmethyl)benzamide

• ChemBase ID: 33514
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: n1c(noc1CCl)c1cc(C(=O)NCC2CCCCC2)ccc1
• Canonical SMILES: ClCc1onc(n1)c1cccc(c1)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C17H20ClN3O2/c18-10-15-20-16(21-23-15)13-7-4-8-14(9-13)17(22)19-11-12-5-2-1-3-6-12/h4,7-9,12H,1-3,5-6,10-11H2,(H,19,22)
• InChIKey: ZBYPUNXFMLRTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026834
• PubChem SID: 160996821
• PubChem CID: 25219253

CALCULATED PROPERTIES

• Acid pKa: 14.700651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9615955
• LogD (pH = 7.4): 3.9615963
• Log P: 3.9615963
• Molar Refractivity: 100.9992 cm^3
• Polarizability: 34.39204 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false