N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase ID: 626281
• Molecular Formular: C21H16F2N2O3
• Molecular Mass: 382.3601464
• Monoisotopic Mass: 382.11289882
• SMILES: c1(c2OCCc2ccc1)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(c1cccc2c1OCC2)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H16F2N2O3/c22-17-7-6-15(11-18(17)23)28-21-14(4-2-9-24-21)12-25-20(26)16-5-1-3-13-8-10-27-19(13)16/h1-7,9,11H,8,10,12H2,(H,25,26)
• InChIKey: CAHVRPRXRIHURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.020248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8166637
• LogD (pH = 7.4): 3.8167279
• Log P: 3.8167286
• Molar Refractivity: 99.2487 cm^3
• Polarizability: 36.972286 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -4.82
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5