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

• ChemBase ID: 323544
• Molecular Formular: C21H21F2NO2
• Molecular Mass: 357.3937464
• Monoisotopic Mass: 357.15403536
• SMILES: c12c(c3cc(c(cc3)F)C)cc(cc1CC(O2)CNC(=O)C1(CC1)C)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(c(c1)C)F)CNC(=O)C1(C)CC1
• InChI: InChI=1S/C21H21F2NO2/c1-12-7-13(3-4-18(12)23)17-10-15(22)8-14-9-16(26-19(14)17)11-24-20(25)21(2)5-6-21/h3-4,7-8,10,16H,5-6,9,11H2,1-2H3,(H,24,25)
• InChIKey: HINSJPFKRNZNSZ-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}-1-methylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclopropane-1-carboxamide
• Synonyms: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.560356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.718954
• LogD (pH = 7.4): 4.718954
• Log P: 4.718954
• Molar Refractivity: 95.405 cm^3
• Polarizability: 37.50527 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.87
• LOG S: -6.44
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4