2-methyl-4-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase ID: 641200
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C22H20N2O4/c1-14-19(20-17(25)10-5-11-18(20)27-14)21(26)24-13-15-7-6-12-23-22(15)28-16-8-3-2-4-9-16/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,24,26)
• InChIKey: XSZGIYORPPGXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC Traditional name: 2-methyl-4-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• Synonyms: 2-methyl-4-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.725813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0608213
• LogD (pH = 7.4): 3.060886
• Log P: 3.0608869
• Molar Refractivity: 105.0064 cm^3
• Polarizability: 39.366325 Å^3
• Polar Surface Area: 81.43 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: 2.78
• LOG S: -4.32
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5