2-(1H-imidazol-2-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]benzamide

• ChemBase ID: 832621
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNC(=O)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H19N5O/c1-13-5-4-8-16-18(13)25-17(24-16)9-10-23-20(26)15-7-3-2-6-14(15)19-21-11-12-22-19/h2-8,11-12H,9-10H2,1H3,(H,21,22)(H,23,26)(H,24,25)
• InChIKey: CDDVMCUYLNCLDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]benzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]benzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.033879
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8404995
• LogD (pH = 7.4): 2.7611504
• Log P: 2.7881942
• Molar Refractivity: 110.6802 cm^3
• Polarizability: 39.623455 Å^3
• Polar Surface Area: 86.46 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: 2.02
• LOG S: -3.44
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5