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

• ChemBase ID: 515258
• Molecular Formular: C16H15FN2O2
• Molecular Mass: 286.3009032
• Monoisotopic Mass: 286.11175595
• SMILES: c12c(cc(cc2F)c2cnccc2)CC(O1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1Cc2c(O1)c(F)cc(c2)c1cccnc1
• InChI: InChI=1S/C16H15FN2O2/c1-10(20)19-9-14-6-13-5-12(7-15(17)16(13)21-14)11-3-2-4-18-8-11/h2-5,7-8,14H,6,9H2,1H3,(H,19,20)
• InChIKey: LHSHKMXGRILDGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 30.385498 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.592218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4504561
• LogD (pH = 7.4): 1.5085411
• Log P: 1.5093478
• Molar Refractivity: 76.0903 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.4