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

• ChemBase ID: 489565
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: n1(cnc2c1cccc2)CC(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C16H19N5O/c1-3-12(16-17-8-11(2)19-16)20-15(22)9-21-10-18-13-6-4-5-7-14(13)21/h4-8,10,12H,3,9H2,1-2H3,(H,17,19)(H,20,22)
• InChIKey: ATOWIQWXKOPDTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801111
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.423911
• LogD (pH = 7.4): 1.2579072
• Log P: 1.2797232
• Molar Refractivity: 83.1725 cm^3
• Polarizability: 33.23105 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: 1.51
• LOG S: -2.66
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5