N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

• ChemBase ID: 592078
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)CCC)cc2)c(C(=O)C)cccc1
• Canonical SMILES: CCCC(=O)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C21H23NO3/c1-3-6-21(24)22-13-17-12-16-11-15(9-10-20(16)25-17)19-8-5-4-7-18(19)14(2)23/h4-5,7-11,17H,3,6,12-13H2,1-2H3,(H,22,24)
• InChIKey: YGRARJRTYXGSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• IUPAC Traditional name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• Synonyms: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.286542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2870703
• LogD (pH = 7.4): 3.2870703
• Log P: 3.2870703
• Molar Refractivity: 97.6615 cm^3
• Polarizability: 39.071697 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -4.79
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4