2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide

• ChemBase ID: 260602
• Molecular Formular: C12H18ClN3O2
• Molecular Mass: 271.74322
• Monoisotopic Mass: 271.10875451
• SMILES: c1(nc(on1)C)C1(NC(=O)CCl)CCCCCC1
• Canonical SMILES: ClCC(=O)NC1(CCCCCC1)c1noc(n1)C
• InChI: InChI=1S/C12H18ClN3O2/c1-9-14-11(16-18-9)12(15-10(17)8-13)6-4-2-3-5-7-12/h2-8H2,1H3,(H,15,17)
• InChIKey: FYJLTWSJLZPZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide
• Synonyms: 2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide

Database IDs

• MDL Number: MFCD18838634
• PubChem SID: 164316512
• PubChem CID: 54592475

CALCULATED PROPERTIES

• Acid pKa: 9.742267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.208551
• LogD (pH = 7.4): 2.2067735
• Log P: 2.2085736
• Molar Refractivity: 68.9509 cm^3
• Polarizability: 26.180386 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.764

Product Information

• Purity: 95%