N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenoxypropanamide

• ChemBase ID: 315774
• Molecular Formular: C22H20FN3O3
• Molecular Mass: 393.4109032
• Monoisotopic Mass: 393.14886974
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)CCOc1ccccc1)F
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)F)c1cnccn1)CCOc1ccccc1
• InChI: InChI=1S/C22H20FN3O3/c23-16-10-15-11-18(29-22(15)19(12-16)20-14-24-7-8-25-20)13-26-21(27)6-9-28-17-4-2-1-3-5-17/h1-5,7-8,10,12,14,18H,6,9,11,13H2,(H,26,27)
• InChIKey: JPOLTBGLCYFCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenoxypropanamide
• IUPAC Traditional name: N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenoxypropanamide
• Synonyms: N-{[5-fluoro-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.532604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4314394
• LogD (pH = 7.4): 2.431442
• Log P: 2.431442
• Molar Refractivity: 104.2229 cm^3
• Polarizability: 41.619843 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -4.92
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7