N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-3-carboxamide

• ChemBase ID: 349635
• Molecular Formular: C21H17F2NO3
• Molecular Mass: 369.3613864
• Monoisotopic Mass: 369.11764985
• SMILES: c12c(c3cc(c(cc3)F)C)cc(cc1CC(O2)CNC(=O)c1cocc1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(c(c1)C)F)CNC(=O)c1cocc1
• InChI: InChI=1S/C21H17F2NO3/c1-12-6-13(2-3-19(12)23)18-9-16(22)7-15-8-17(27-20(15)18)10-24-21(25)14-4-5-26-11-14/h2-7,9,11,17H,8,10H2,1H3,(H,24,25)
• InChIKey: AHLJAVZYQDHDJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-3-carboxamide
• IUPAC Traditional name: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-3-carboxamide
• Synonyms: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3775635
• LogD (pH = 7.4): 4.3775635
• Log P: 4.3775635
• Molar Refractivity: 96.6887 cm^3
• Polarizability: 37.142357 Å^3
• Polar Surface Area: 51.47 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: 4.9
• LOG S: -6.48
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 4