2-chloro-5-acetamido-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]benzamide

• ChemBase ID: 554335
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: c1(C(=O)NC(Cn2cncc2)c2ccccc2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NC(c1ccccc1)Cn1cncc1)Cl
• InChI: InChI=1S/C20H19ClN4O2/c1-14(26)23-16-7-8-18(21)17(11-16)20(27)24-19(12-25-10-9-22-13-25)15-5-3-2-4-6-15/h2-11,13,19H,12H2,1H3,(H,23,26)(H,24,27)
• InChIKey: AATNXLRILQHNNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-[2-(imidazol-1-yl)-1-phenylethyl]benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.29489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0493326
• LogD (pH = 7.4): 2.5137374
• Log P: 2.5804844
• Molar Refractivity: 105.9242 cm^3
• Polarizability: 39.61696 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -3.55
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6