N-(2-bromoethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 78835
• Molecular Formular: C13H11BrCl2N2O2
• Molecular Mass: 378.04864
• Monoisotopic Mass: 375.93809496
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)NCCBr
• Canonical SMILES: BrCCNC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H11BrCl2N2O2/c1-7-10(13(19)17-6-5-14)12(18-20-7)11-8(15)3-2-4-9(11)16/h2-4H,5-6H2,1H3,(H,17,19)
• InChIKey: LDDFVSYSSXXNKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-(2-bromoethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• Synonyms: N4-(2-bromoethyl)-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamide

Database IDs

• MDL Number: MFCD00275589
• PubChem SID: 162043598
• PubChem CID: 2774336

CALCULATED PROPERTIES

• Acid pKa: 13.824947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7028189
• LogD (pH = 7.4): 3.7028189
• Log P: 3.702819
• Molar Refractivity: 83.3254 cm^3
• Polarizability: 32.171234 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true