3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-(propan-2-yl)-N-propylbenzamide

• ChemBase ID: 33515
• Molecular Formular: C16H20ClN3O2
• Molecular Mass: 321.8019
• Monoisotopic Mass: 321.12440458
• SMILES: n1c(noc1CCl)c1cc(C(=O)N(C(C)C)CCC)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)c1noc(n1)CCl)C(C)C
• InChI: InChI=1S/C16H20ClN3O2/c1-4-8-20(11(2)3)16(21)13-7-5-6-12(9-13)15-18-14(10-17)22-19-15/h5-7,9,11H,4,8,10H2,1-3H3
• InChIKey: BSZYKMVHHGJYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026835
• PubChem SID: 160996822
• PubChem CID: 25219254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7862763
• LogD (pH = 7.4): 3.7862778
• Log P: 3.7862778
• Molar Refractivity: 98.5909 cm^3
• Polarizability: 33.27623 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false