N-benzyl-2-(4,5-dichloro-1H-imidazol-1-yl)acetamide

• ChemBase ID: 124109
• Molecular Formular: C12H11Cl2N3O
• Molecular Mass: 284.14124
• Monoisotopic Mass: 283.02791735
• SMILES: n1(c(c(nc1)Cl)Cl)CC(=O)NCc1ccccc1
• Canonical SMILES: O=C(Cn1cnc(c1Cl)Cl)NCc1ccccc1
• InChI: InChI=1S/C12H11Cl2N3O/c13-11-12(14)17(8-16-11)7-10(18)15-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,18)
• InChIKey: MEPMNZKUUKDZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(4,5-dichloro-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: N-benzyl-2-(4,5-dichloroimidazol-1-yl)acetamide
• Synonyms: N-benzyl-2-(4,5-dichloro-1H-imidazol-1-yl)acetamide

Database IDs

• PubChem SID: 162218462
• PubChem CID: 49651975

CALCULATED PROPERTIES

• Acid pKa: 13.030428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8395215
• LogD (pH = 7.4): 1.8409004
• Log P: 1.8409189
• Molar Refractivity: 71.9976 cm^3
• Polarizability: 27.401094 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true