2,4,5-trifluoro-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase ID: 429271
• Molecular Formular: C21H15F3N2O2
• Molecular Mass: 384.3512096
• Monoisotopic Mass: 384.10856239
• SMILES: c1(C(=O)NCC2Oc3c(c4ccncc4)cccc3C2)c(cc(c(c1)F)F)F
• Canonical SMILES: O=C(c1cc(F)c(cc1F)F)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C21H15F3N2O2/c22-17-10-19(24)18(23)9-16(17)21(27)26-11-14-8-13-2-1-3-15(20(13)28-14)12-4-6-25-7-5-12/h1-7,9-10,14H,8,11H2,(H,26,27)
• InChIKey: BQRWHXKBMLXZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluoro-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC Traditional name: 2,4,5-trifluoro-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• Synonyms: 2,4,5-trifluoro-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.488816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5964997
• LogD (pH = 7.4): 3.6482117
• Log P: 3.648926
• Molar Refractivity: 97.1936 cm^3
• Polarizability: 37.300037 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: 3.64
• LOG S: -6.49
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4