2,2-dichloro-N-{3-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]phenyl}acetamide

• ChemBase ID: 84374
• Molecular Formular: C17H10Cl4N2O2
• Molecular Mass: 416.0855
• Monoisotopic Mass: 413.94963829
• SMILES: n1c(c2c(cc(cc2)Cl)Cl)cc(c2cccc(c2)NC(=O)C(Cl)Cl)o1
• Canonical SMILES: O=C(C(Cl)Cl)Nc1cccc(c1)c1onc(c1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H10Cl4N2O2/c18-10-4-5-12(13(19)7-10)14-8-15(25-23-14)9-2-1-3-11(6-9)22-17(24)16(20)21/h1-8,16H,(H,22,24)
• InChIKey: VNYRZRLECJXJRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-N-{3-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]phenyl}acetamide
• IUPAC Traditional name: 2,2-dichloro-N-{3-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]phenyl}acetamide
• Synonyms: 2,2-dichloro-N-{3-[3-(2,4-dichlorophenyl)isoxazol-5-yl]phenyl}acetamide

Database IDs

• MDL Number: MFCD02089956
• PubChem SID: 162071490
• PubChem CID: 2781985

CALCULATED PROPERTIES

• Acid pKa: 12.449086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.66542
• LogD (pH = 7.4): 5.6654177
• Log P: 5.6654215
• Molar Refractivity: 101.7263 cm^3
• Polarizability: 40.537712 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false