2,3-difluoro-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase ID: 367376
• Molecular Formular: C22H18F2N2O2
• Molecular Mass: 380.3873264
• Monoisotopic Mass: 380.13363427
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C22H18F2N2O2/c1-13-8-9-19(25-11-13)16-5-2-4-14-10-15(28-21(14)16)12-26-22(27)17-6-3-7-18(23)20(17)24/h2-9,11,15H,10,12H2,1H3,(H,26,27)
• InChIKey: WIPNYFKUMAASKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC Traditional name: 2,3-difluoro-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• Synonyms: 2,3-difluoro-N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.66922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.389994
• LogD (pH = 7.4): 4.405295
• Log P: 4.4054956
• Molar Refractivity: 101.6464 cm^3
• Polarizability: 39.350746 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.19
• LOG S: -6.5
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4