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

• ChemBase ID: 527373
• Molecular Formular: C23H26FNO3
• Molecular Mass: 383.4558432
• Monoisotopic Mass: 383.18967192
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C(C)(C)C)c1cc(C(=O)C)ccc1F
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C23H26FNO3/c1-13-8-16-10-17(12-25-22(27)23(3,4)5)28-21(16)19(9-13)18-11-15(14(2)26)6-7-20(18)24/h6-9,11,17H,10,12H2,1-5H3,(H,25,27)
• InChIKey: CXWXYMLRDQMPJO-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}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethylpropanamide
• Synonyms: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5976253
• LogD (pH = 7.4): 4.5976257
• Log P: 4.5976257
• Molar Refractivity: 107.3936 cm^3
• Polarizability: 42.310635 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: 4.51
• LOG S: -5.74
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5