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

• ChemBase ID: 540686
• Molecular Formular: C22H24ClNO5
• Molecular Mass: 417.88266
• Monoisotopic Mass: 417.13430055
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C1COCC1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1COCC1)OC
• InChI: InChI=1S/C22H24ClNO5/c1-26-16-3-4-20(27-2)18(10-16)14-7-15-8-17(29-21(15)19(23)9-14)11-24-22(25)13-5-6-28-12-13/h3-4,7,9-10,13,17H,5-6,8,11-12H2,1-2H3,(H,24,25)
• InChIKey: GMQHLKQMGASEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.005365
• LogD (pH = 7.4): 3.005365
• Log P: 3.0053651
• Molar Refractivity: 109.7577 cm^3
• Polarizability: 44.05063 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -4.92
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4