N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-benzofuran-5-carboxamide

• ChemBase ID: 686762
• Molecular Formular: C21H17N3O3
• Molecular Mass: 359.37798
• Monoisotopic Mass: 359.12699142
• SMILES: c1(c(CNC(=O)c2cc3c(occ3)cc2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C21H17N3O3/c1-14-4-6-18(13-23-14)27-21-17(3-2-9-22-21)12-24-20(25)16-5-7-19-15(11-16)8-10-26-19/h2-11,13H,12H2,1H3,(H,24,25)
• InChIKey: GYDPIQDZBYDANZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-benzofuran-5-carboxamide
• Synonyms: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.651406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5849438
• LogD (pH = 7.4): 2.7198787
• Log P: 2.7219288
• Molar Refractivity: 100.3188 cm^3
• Polarizability: 39.268166 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -4.36
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5