2,6-dichloro-N-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)pyridine-4-carboxamide

• ChemBase ID: 84472
• Molecular Formular: C17H12Cl3N3O2
• Molecular Mass: 396.65508
• Monoisotopic Mass: 394.99950968
• SMILES: N(c1noc(c1)C)(C(=O)c1cc(nc(c1)Cl)Cl)Cc1ccc(cc1)Cl
• Canonical SMILES: Cc1onc(c1)N(C(=O)c1cc(Cl)nc(c1)Cl)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H12Cl3N3O2/c1-10-6-16(22-25-10)23(9-11-2-4-13(18)5-3-11)17(24)12-7-14(19)21-15(20)8-12/h2-8H,9H2,1H3
• InChIKey: IRXKTWMYSPRCQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)pyridine-4-carboxamide
• Synonyms: N4-(4-chlorobenzyl)-N4-(5-methylisoxazol-3-yl)-2,6-dichloroisonicotinamide

Database IDs

• MDL Number: MFCD00219942
• PubChem SID: 162071588
• PubChem CID: 2782116

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.8470497
• LogD (pH = 7.4): 4.84705
• Log P: 4.84705
• Molar Refractivity: 100.6053 cm^3
• Polarizability: 37.082245 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0