N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 754913
• Molecular Formular: C21H16N6O2
• Molecular Mass: 384.39074
• Monoisotopic Mass: 384.13347378
• SMILES: n1(c2c(CNC(=O)c3cc4[nH]c(=O)[nH]c4cc3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)[nH]2)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C21H16N6O2/c28-20(13-7-8-15-17(10-13)26-21(29)25-15)23-11-14-4-3-9-22-19(14)27-12-24-16-5-1-2-6-18(16)27/h1-10,12H,11H2,(H,23,28)(H2,25,26,29)
• InChIKey: VDHOUYHGFMOFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.50837
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3442163
• LogD (pH = 7.4): 2.4866452
• Log P: 2.4888766
• Molar Refractivity: 120.6432 cm^3
• Polarizability: 41.04242 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.97
• LOG S: -3.69
• Polar Surface Area: 108.46 Å^2
• Rotatable Bonds: 4