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

• ChemBase ID: 464829
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)C=C(C)C)cc2)c(C(=O)C)cccc1
• Canonical SMILES: CC(=CC(=O)NCC1Oc2c(C1)cc(cc2)c1ccccc1C(=O)C)C
• InChI: InChI=1S/C22H23NO3/c1-14(2)10-22(25)23-13-18-12-17-11-16(8-9-21(17)26-18)20-7-5-4-6-19(20)15(3)24/h4-11,18H,12-13H2,1-3H3,(H,23,25)
• InChIKey: DFDSLYWRPPNXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.31406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5282543
• LogD (pH = 7.4): 3.528255
• Log P: 3.528255
• Molar Refractivity: 103.0368 cm^3
• Polarizability: 40.680847 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: 3.88
• LOG S: -5.86
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5