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

• ChemBase ID: 501766
• Molecular Formular: C23H24FNO3
• Molecular Mass: 381.4399632
• Monoisotopic Mass: 381.17402185
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C1CCC1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(C1CCC1)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C23H24FNO3/c1-13-8-17-10-18(12-25-23(27)15-4-3-5-15)28-22(17)20(9-13)19-11-16(14(2)26)6-7-21(19)24/h6-9,11,15,18H,3-5,10,12H2,1-2H3,(H,25,27)
• InChIKey: DWDYVIGFGOYQRG-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}cyclobutanecarboxamide
• IUPAC Traditional name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide
• Synonyms: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.022454
• LogD (pH = 7.4): 4.022454
• Log P: 4.022454
• Molar Refractivity: 105.6914 cm^3
• Polarizability: 41.582027 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: 4.19
• LOG S: -5.84
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5