2-(2H-1,3-benzodioxol-5-yl)-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 331595
• Molecular Formular: C23H19ClN2O4
• Molecular Mass: 422.86096
• Monoisotopic Mass: 422.10333478
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C23H19ClN2O4/c24-17-9-16-10-18(30-23(16)19(11-17)15-3-5-25-6-4-15)12-26-22(27)8-14-1-2-20-21(7-14)29-13-28-20/h1-7,9,11,18H,8,10,12-13H2,(H,26,27)
• InChIKey: RINPRFIETJKKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3831515
• LogD (pH = 7.4): 3.427658
• Log P: 3.428264
• Molar Refractivity: 111.1675 cm^3
• Polarizability: 44.65318 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.74
• LOG S: -5.69
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 5