5-(chloromethyl)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole

• ChemBase ID: 84233
• Molecular Formular: C13H8Cl3N3O2
• Molecular Mass: 344.58052
• Monoisotopic Mass: 342.96820955
• SMILES: n1c(CCl)onc1c1c(onc1c1c(cccc1Cl)Cl)C
• Canonical SMILES: ClCc1onc(n1)c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H8Cl3N3O2/c1-6-10(13-17-9(5-14)21-19-13)12(18-20-6)11-7(15)3-2-4-8(11)16/h2-4H,5H2,1H3
• InChIKey: AESCDTKKNLSVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole
• Synonyms: 5-(chloromethyl)-3-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00124909
• PubChem SID: 162071349
• PubChem CID: 2781704

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.726335
• LogD (pH = 7.4): 4.7263355
• Log P: 4.7263355
• Molar Refractivity: 92.2446 cm^3
• Polarizability: 31.97045 Å^3
• Polar Surface Area: 64.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true