N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pent-4-enamide

• ChemBase ID: 544188
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)CCC=C)cc2)c(C(=O)C)cccc1
• Canonical SMILES: C=CCCC(=O)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C22H23NO3/c1-3-4-9-22(25)23-14-18-13-17-12-16(10-11-21(17)26-18)20-8-6-5-7-19(20)15(2)24/h3,5-8,10-12,18H,1,4,9,13-14H2,2H3,(H,23,25)
• InChIKey: XUHIJGUILZVHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pent-4-enamide
• IUPAC Traditional name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pent-4-enamide
• Synonyms: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.299757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.427651
• LogD (pH = 7.4): 3.427651
• Log P: 3.427651
• Molar Refractivity: 102.3066 cm^3
• Polarizability: 40.680847 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -5.04
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7