2-(4,5-dichloro-1H-imidazol-1-yl)acetamido N-(4-chlorophenyl)carbamate

• ChemBase ID: 82462
• Molecular Formular: C12H9Cl3N4O3
• Molecular Mass: 363.58386
• Monoisotopic Mass: 361.97402321
• SMILES: n1(c(c(Cl)nc1)Cl)CC(=O)NOC(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)ONC(=O)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C12H9Cl3N4O3/c13-7-1-3-8(4-2-7)17-12(21)22-18-9(20)5-19-6-16-10(14)11(19)15/h1-4,6H,5H2,(H,17,21)(H,18,20)
• InChIKey: OUTNLJCAIOVKOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)acetamido N-(4-chlorophenyl)carbamate
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)acetamido N-(4-chlorophenyl)carbamate
• Synonyms: N-{[(4-chloroanilino)carbonyl]oxy}-2-(4,5-dichloro-1H-imidazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD00103496
• PubChem SID: 162069581
• PubChem CID: 2778599

CALCULATED PROPERTIES

• Acid pKa: 8.769717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5426216
• LogD (pH = 7.4): 2.5281641
• Log P: 2.5442247
• Molar Refractivity: 83.341 cm^3
• Polarizability: 31.401352 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true