N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yloxy)acetamide

• ChemBase ID: 737103
• Molecular Formular: C20H17N5O2
• Molecular Mass: 359.38128
• Monoisotopic Mass: 359.13822481
• SMILES: n1(c2c(CNC(=O)COc3cnccc3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(NCc1cccnc1n1cnc2c1cccc2)COc1cccnc1
• InChI: InChI=1S/C20H17N5O2/c26-19(13-27-16-6-4-9-21-12-16)23-11-15-5-3-10-22-20(15)25-14-24-17-7-1-2-8-18(17)25/h1-10,12,14H,11,13H2,(H,23,26)
• InChIKey: UDECLZPBSUGMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yloxy)acetamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yloxy)acetamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yloxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.672235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5514449
• LogD (pH = 7.4): 1.758633
• Log P: 1.7617698
• Molar Refractivity: 109.8411 cm^3
• Polarizability: 39.45242 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.31
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6