N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide

• ChemBase ID: 434557
• Molecular Formular: C24H26FNO4
• Molecular Mass: 411.4659432
• Monoisotopic Mass: 411.18458654
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C1CCOCC1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(C1CCOCC1)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C24H26FNO4/c1-14-9-18-11-19(13-26-24(28)16-5-7-29-8-6-16)30-23(18)21(10-14)20-12-17(15(2)27)3-4-22(20)25/h3-4,9-10,12,16,19H,5-8,11,13H2,1-2H3,(H,26,28)
• InChIKey: MYRISHCBQLLQRS-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}oxane-4-carboxamide
• IUPAC Traditional name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• Synonyms: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.749906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2190948
• LogD (pH = 7.4): 3.219095
• Log P: 3.219095
• Molar Refractivity: 112.4419 cm^3
• Polarizability: 44.120853 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -5.25