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

• ChemBase ID: 81010
• Molecular Formular: C11H8Cl2N2O2
• Molecular Mass: 271.09942
• Monoisotopic Mass: 269.99628287
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)N
• Canonical SMILES: Clc1cccc(c1c1noc(c1C(=O)N)C)Cl
• InChI: InChI=1S/C11H8Cl2N2O2/c1-5-8(11(14)16)10(15-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H2,14,16)
• InChIKey: WKQLCSGGVPLSRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23858-59-5
• MDL Number: MFCD00052211
• PubChem SID: 162068129
• PubChem CID: 728478

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.6291575
• LogD (pH = 7.4): 2.6291583
• Log P: 2.6291578
• Molar Refractivity: 66.1019 cm^3
• Polarizability: 25.700066 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.369144
• H Acceptors: 2