2-chloro-5-acetamido-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

• ChemBase ID: 328421
• Molecular Formular: C14H15ClN4O2
• Molecular Mass: 306.7475
• Monoisotopic Mass: 306.08835342
• SMILES: c1(C(=O)NCCc2nc[nH]c2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1cc(C(=O)NCCc2c[nH]cn2)c(cc1)Cl
• InChI: InChI=1S/C14H15ClN4O2/c1-9(20)19-10-2-3-13(15)12(6-10)14(21)17-5-4-11-7-16-8-18-11/h2-3,6-8H,4-5H2,1H3,(H,16,18)(H,17,21)(H,19,20)
• InChIKey: DLYHXTIUEKDQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.864656
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.024706423
• LogD (pH = 7.4): 0.76177794
• Log P: 0.8138049
• Molar Refractivity: 81.4455 cm^3
• Polarizability: 30.077274 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.1
• LOG S: -2.67
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5