N-(4-{1-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1H-imidazol-2-yl}phenyl)acetamide

• ChemBase ID: 785604
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: n1c([nH]c2c1cccc2)CCn1c(ncc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N5O/c1-14(26)22-16-8-6-15(7-9-16)20-21-11-13-25(20)12-10-19-23-17-4-2-3-5-18(17)24-19/h2-9,11,13H,10,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: KOKHQPRBYPDWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1H-imidazol-2-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{1-[2-(1H-1,3-benzodiazol-2-yl)ethyl]imidazol-2-yl}phenyl)acetamide
• Synonyms: N-(4-{1-[2-(1H-benzimidazol-2-yl)ethyl]-1H-imidazol-2-yl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.427076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4467502
• LogD (pH = 7.4): 2.6208837
• Log P: 2.661843
• Molar Refractivity: 111.4236 cm^3
• Polarizability: 39.743816 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.76
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5