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

• ChemBase ID: 378612
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)C3COCC3)cc2)c(C(=O)C)cccc1
• Canonical SMILES: O=C(C1COCC1)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C22H23NO4/c1-14(24)19-4-2-3-5-20(19)15-6-7-21-17(10-15)11-18(27-21)12-23-22(25)16-8-9-26-13-16/h2-7,10,16,18H,8-9,11-13H2,1H3,(H,23,25)
• InChIKey: FOCNVGLQCJGNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2743104
• LogD (pH = 7.4): 2.2743104
• Log P: 2.2743104
• Molar Refractivity: 102.4293 cm^3
• Polarizability: 40.85781 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.11
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5