2-(1-benzofuran-2-yl)-6-methylpyridine-3-carboxamide

• ChemBase ID: 476559
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1(c2c(C(=O)N)ccc(n2)C)oc2c(c1)cccc2
• Canonical SMILES: Cc1ccc(c(n1)c1cc2c(o1)cccc2)C(=O)N
• InChI: InChI=1S/C15H12N2O2/c1-9-6-7-11(15(16)18)14(17-9)13-8-10-4-2-3-5-12(10)19-13/h2-8H,1H3,(H2,16,18)
• InChIKey: XLCUITUEVJQHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)-6-methylpyridine-3-carboxamide
• Synonyms: 2-(1-benzofuran-2-yl)-6-methylnicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -3.35
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 2

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.8496006
• LogD (pH = 7.4): 1.8497819
• Log P: 1.849784
• Molar Refractivity: 71.0538 cm^3
• Polarizability: 29.407988 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.068715
• H Acceptors: 2