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

• ChemBase ID: 371793
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)CC3CC3)cc2)c(C(=O)C)cccc1
• Canonical SMILES: O=C(CC1CC1)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C22H23NO3/c1-14(24)19-4-2-3-5-20(19)16-8-9-21-17(11-16)12-18(26-21)13-23-22(25)10-15-6-7-15/h2-5,8-9,11,15,18H,6-7,10,12-13H2,1H3,(H,23,25)
• InChIKey: LDSAUVBEZHCNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.254267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1103635
• LogD (pH = 7.4): 3.1103635
• Log P: 3.1103635
• Molar Refractivity: 100.4079 cm^3
• Polarizability: 40.18105 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: 3.53
• LOG S: -5.1
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6