N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-acetamidobenzamide

• ChemBase ID: 675563
• Molecular Formular: C26H25ClN2O5
• Molecular Mass: 480.9401
• Monoisotopic Mass: 480.14519959
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1ccc(cc1)NC(=O)C)OC
• InChI: InChI=1S/C26H25ClN2O5/c1-15(30)29-19-6-4-16(5-7-19)26(31)28-14-21-11-18-10-17(12-23(27)25(18)34-21)22-13-20(32-2)8-9-24(22)33-3/h4-10,12-13,21H,11,14H2,1-3H3,(H,28,31)(H,29,30)
• InChIKey: WNGUHNZWOLUJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-acetamidobenzamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-acetamidobenzamide
• Synonyms: 4-(acetylamino)-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.731533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.964905
• LogD (pH = 7.4): 3.964905
• Log P: 3.9649053
• Molar Refractivity: 131.2955 cm^3
• Polarizability: 50.97078 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.42
• LOG S: -7.42
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 5