3-(1H-imidazol-2-yl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}benzamide

• ChemBase ID: 589506
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NCCN(CCc2ccccc2)C)ccc1
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C21H24N4O/c1-25(14-10-17-6-3-2-4-7-17)15-13-24-21(26)19-9-5-8-18(16-19)20-22-11-12-23-20/h2-9,11-12,16H,10,13-15H2,1H3,(H,22,23)(H,24,26)
• InChIKey: PABFBAJSSNKEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}benzamide
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}benzamide
• Synonyms: 3-(1H-imidazol-2-yl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.54376215
• LogD (pH = 7.4): 1.8454599
• Log P: 2.9856412
• Molar Refractivity: 115.4762 cm^3
• Polarizability: 40.51663 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -4.25
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8