3-chloro-N-(4-{5-[4-(3-chloro-2,2-dimethylpropanamido)phenyl]-1,3,4-oxadiazol-2-yl}phenyl)-2,2-dimethylpropanamide

• ChemBase ID: 79420
• Molecular Formular: C24H26Cl2N4O3
• Molecular Mass: 489.39424
• Monoisotopic Mass: 488.13819607
• SMILES: o1c(nnc1c1ccc(cc1)NC(=O)C(CCl)(C)C)c1ccc(cc1)NC(=O)C(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)Nc1ccc(cc1)c1nnc(o1)c1ccc(cc1)NC(=O)C(CCl)(C)C)(C)C
• InChI: InChI=1S/C24H26Cl2N4O3/c1-23(2,13-25)21(31)27-17-9-5-15(6-10-17)19-29-30-20(33-19)16-7-11-18(12-8-16)28-22(32)24(3,4)14-26/h5-12H,13-14H2,1-4H3,(H,27,31)(H,28,32)
• InChIKey: GKMPCKRRCHNJKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(4-{5-[4-(3-chloro-2,2-dimethylpropanamido)phenyl]-1,3,4-oxadiazol-2-yl}phenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-chloro-N-(4-{5-[4-(3-chloro-2,2-dimethylpropanamido)phenyl]-1,3,4-oxadiazol-2-yl}phenyl)-2,2-dimethylpropanamide
• Synonyms: N1-[4-(5-{4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)phenyl]-3-chloro-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00100021
• PubChem SID: 162044183
• PubChem CID: 2775074

CALCULATED PROPERTIES

• Acid pKa: 12.92401
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.226361
• LogD (pH = 7.4): 5.22636
• Log P: 5.226361
• Molar Refractivity: 153.969 cm^3
• Polarizability: 50.45802 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false