6-cyano-N-[3-(furan-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 711626
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: c1(C(=O)NCCCc2occc2)cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCCCc1ccco1
• InChI: InChI=1S/C14H13N3O2/c15-9-12-6-5-11(10-17-12)14(18)16-7-1-3-13-4-2-8-19-13/h2,4-6,8,10H,1,3,7H2,(H,16,18)
• InChIKey: OZOKXUMKZDKSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyano-N-[3-(furan-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-cyano-N-[3-(furan-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-cyano-N-[3-(2-furyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.620785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.433878
• LogD (pH = 7.4): 1.4338782
• Log P: 1.4338784
• Molar Refractivity: 69.7393 cm^3
• Polarizability: 26.104103 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -2.86
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 5