5-[2-(hydroxymethyl)phenyl]-N-(pyridin-3-yl)furan-2-carboxamide

• ChemBase ID: 479871
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: c1(oc(C(=O)Nc2cnccc2)cc1)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1ccc(o1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C17H14N2O3/c20-11-12-4-1-2-6-14(12)15-7-8-16(22-15)17(21)19-13-5-3-9-18-10-13/h1-10,20H,11H2,(H,19,21)
• InChIKey: MEGDPCBEIMIKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(hydroxymethyl)phenyl]-N-(pyridin-3-yl)furan-2-carboxamide
• IUPAC Traditional name: 5-[2-(hydroxymethyl)phenyl]-N-(pyridin-3-yl)furan-2-carboxamide
• Synonyms: 5-[2-(hydroxymethyl)phenyl]-N-pyridin-3-yl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.295219
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.68048
• LogD (pH = 7.4): 1.7071582
• Log P: 1.7075815
• Molar Refractivity: 83.6551 cm^3
• Polarizability: 32.31931 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -2.98
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4