2-(4,5-dichloro-1H-imidazol-1-yl)-N-[4-(propan-2-yl)phenyl]acetamide

• ChemBase ID: 82515
• Molecular Formular: C14H15Cl2N3O
• Molecular Mass: 312.1944
• Monoisotopic Mass: 311.05921748
• SMILES: n1(c(c(Cl)nc1)Cl)CC(=O)Nc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(Cn1cnc(c1Cl)Cl)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C14H15Cl2N3O/c1-9(2)10-3-5-11(6-4-10)18-12(20)7-19-8-17-13(15)14(19)16/h3-6,8-9H,7H2,1-2H3,(H,18,20)
• InChIKey: GTJJCWXFNLCPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-[4-(propan-2-yl)phenyl]acetamide
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)-N-(4-isopropylphenyl)acetamide
• Synonyms: N1-(4-isopropylphenyl)-2-(4,5-dichloro-1H-imidazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD00123183
• PubChem SID: 162069634
• PubChem CID: 2778676

CALCULATED PROPERTIES

• Acid pKa: 13.576261
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3776264
• LogD (pH = 7.4): 3.3790054
• Log P: 3.3790233
• Molar Refractivity: 83.1342 cm^3
• Polarizability: 30.97799 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true