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

• ChemBase ID: 256161
• Molecular Formular: C7H10ClN3O2
• Molecular Mass: 203.6262
• Monoisotopic Mass: 203.04615426
• SMILES: c1(oc(nn1)C(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nnc(o1)C(C)C
• InChI: InChI=1S/C7H10ClN3O2/c1-4(2)6-10-11-7(13-6)9-5(12)3-8/h4H,3H2,1-2H3,(H,9,11,12)
• InChIKey: LPAIUCJKHQQTCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099408
• PubChem SID: 164312071
• PubChem CID: 39869546

CALCULATED PROPERTIES

• Acid pKa: 9.636927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7805464
• LogD (pH = 7.4): 0.7781924
• Log P: 0.7805766
• Molar Refractivity: 49.7152 cm^3
• Polarizability: 17.796757 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.515

Product Information

• Purity: 95%