5-(1H-1,3-benzodiazol-1-yl)-N-(pyridin-3-yl)furan-2-carboxamide

• ChemBase ID: 766448
• Molecular Formular: C17H12N4O2
• Molecular Mass: 304.30278
• Monoisotopic Mass: 304.09602564
• SMILES: n1(c2oc(C(=O)Nc3cnccc3)cc2)cnc2c1cccc2
• Canonical SMILES: O=C(c1ccc(o1)n1cnc2c1cccc2)Nc1cccnc1
• InChI: InChI=1S/C17H12N4O2/c22-17(20-12-4-3-9-18-10-12)15-7-8-16(23-15)21-11-19-13-5-1-2-6-14(13)21/h1-11H,(H,20,22)
• InChIKey: QNZCROAJOKXPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-yl)-N-(pyridin-3-yl)furan-2-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-yl)-N-(pyridin-3-yl)furan-2-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-yl)-N-pyridin-3-yl-2-furamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -3.58

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.6630945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.012342
• LogD (pH = 7.4): 2.1625972
• Log P: 2.1648886
• Molar Refractivity: 94.9829 cm^3
• Polarizability: 32.833817 Å^3
• Polar Surface Area: 72.95 Å^2