N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpropanamide

• ChemBase ID: 590572
• Molecular Formular: C22H24FNO3
• Molecular Mass: 369.4292632
• Monoisotopic Mass: 369.17402185
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C(C)C)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(C(C)C)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C22H24FNO3/c1-12(2)22(26)24-11-17-9-16-7-13(3)8-19(21(16)27-17)18-10-15(14(4)25)5-6-20(18)23/h5-8,10,12,17H,9,11H2,1-4H3,(H,24,26)
• InChIKey: LTGFURDKHNXTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpropanamide
• IUPAC Traditional name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpropanamide
• Synonyms: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.788428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.041611
• LogD (pH = 7.4): 4.041611
• Log P: 4.041611
• Molar Refractivity: 102.8926 cm^3
• Polarizability: 40.46883 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.11
• LOG S: -5.45
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4