N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-3-carboxamide

• ChemBase ID: 560727
• Molecular Formular: C21H22ClNO3
• Molecular Mass: 371.85728
• Monoisotopic Mass: 371.12882125
• SMILES: c12c(cc(cc1c1ccc(cc1)Cl)C)CC(O2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClNO3/c1-13-8-16-10-18(11-23-21(24)15-6-7-25-12-15)26-20(16)19(9-13)14-2-4-17(22)5-3-14/h2-5,8-9,15,18H,6-7,10-12H2,1H3,(H,23,24)
• InChIKey: YOUUFAGKLAAAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-3-carboxamide
• Synonyms: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.158722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8341289
• LogD (pH = 7.4): 3.8341289
• Log P: 3.8341289
• Molar Refractivity: 101.8725 cm^3
• Polarizability: 40.74634 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -5.64
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4