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

• ChemBase ID: 318151
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)C3OCCC3)cc2)c(C(=O)C)cccc1
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C22H23NO4/c1-14(24)18-5-2-3-6-19(18)15-8-9-20-16(11-15)12-17(27-20)13-23-22(25)21-7-4-10-26-21/h2-3,5-6,8-9,11,17,21H,4,7,10,12-13H2,1H3,(H,23,25)
• InChIKey: SFDLFVNIXSGAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.871824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.585598
• LogD (pH = 7.4): 2.585598
• Log P: 2.585598
• Molar Refractivity: 102.1733 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: 3.19
• LOG S: -4.23
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5