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

• ChemBase ID: 468244
• Molecular Formular: C26H21NO3
• Molecular Mass: 395.44984
• Monoisotopic Mass: 395.15214354
• SMILES: C(#Cc1ccccc1)C(=O)NCC1Oc2c(cc(c3c(C(=O)C)cccc3)cc2)C1
• Canonical SMILES: O=C(C#Cc1ccccc1)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C26H21NO3/c1-18(28)23-9-5-6-10-24(23)20-12-13-25-21(15-20)16-22(30-25)17-27-26(29)14-11-19-7-3-2-4-8-19/h2-10,12-13,15,22H,16-17H2,1H3,(H,27,29)
• InChIKey: JEMGASSQGVGLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.122739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.517515
• LogD (pH = 7.4): 4.517515
• Log P: 4.517515
• Molar Refractivity: 114.2382 cm^3
• Polarizability: 45.73699 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: 4.74
• LOG S: -7.21
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6