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

• ChemBase ID: 377469
• Molecular Formular: C23H21FN2O3
• Molecular Mass: 392.4228432
• Monoisotopic Mass: 392.15362076
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)C(Oc1ccccc1)C)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccccn1)CNC(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C23H21FN2O3/c1-15(28-18-7-3-2-4-8-18)23(27)26-14-19-12-16-11-17(24)13-20(22(16)29-19)21-9-5-6-10-25-21/h2-11,13,15,19H,12,14H2,1H3,(H,26,27)
• InChIKey: BEALMAQQCNXIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.343377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9764404
• LogD (pH = 7.4): 3.9808095
• Log P: 3.980866
• Molar Refractivity: 106.1743 cm^3
• Polarizability: 42.50413 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.31
• LOG S: -5.24
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6