N-[3-(furan-2-yl)propyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase ID: 692636
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c1(C(=O)NCCCc2occc2)cc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)NCCCc1ccco1
• InChI: InChI=1S/C15H18N2O2/c1-11-9-13(10-12(2)17-11)15(18)16-7-3-5-14-6-4-8-19-14/h4,6,8-10H,3,5,7H2,1-2H3,(H,16,18)
• InChIKey: HCPOCENSNAZKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)propyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)propyl]-2,6-dimethylpyridine-4-carboxamide
• Synonyms: N-[3-(2-furyl)propyl]-2,6-dimethylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.430974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3743817
• LogD (pH = 7.4): 1.4535606
• Log P: 1.4546722
• Molar Refractivity: 73.5727 cm^3
• Polarizability: 27.777426 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.05
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 5