2-chloro-N-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-N-cyclopropylacetamide

• ChemBase ID: 251500
• Molecular Formular: C14H13Cl2N3O2
• Molecular Mass: 326.17792
• Monoisotopic Mass: 325.03848203
• SMILES: n1c(oc(n1)CN(C1CC1)C(=O)CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCC(=O)N(C1CC1)Cc1nnc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H13Cl2N3O2/c15-7-13(20)19(11-5-6-11)8-12-17-18-14(21-12)9-1-3-10(16)4-2-9/h1-4,11H,5-8H2
• InChIKey: ISEUJZDGUADLLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-N-cyclopropylacetamide
• IUPAC Traditional name: 2-chloro-N-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-N-cyclopropylacetamide
• Synonyms: 2-chloro-N-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-N-cyclopropylacetamide

Database IDs

• MDL Number: MFCD11099377
• PubChem SID: 164307410
• PubChem CID: 39869321

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8278663
• LogD (pH = 7.4): 1.8278663
• Log P: 1.8278663
• Molar Refractivity: 90.9953 cm^3
• Polarizability: 31.03036 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.076

Product Information

• Purity: 95%