N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide

• ChemBase ID: 534131
• Molecular Formular: C24H20ClF2NO4
• Molecular Mass: 459.8697064
• Monoisotopic Mass: 459.10489225
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)c1c(F)cccc1F
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1c(F)cccc1F)OC
• InChI: InChI=1S/C24H20ClF2NO4/c1-30-15-6-7-21(31-2)17(11-15)13-8-14-9-16(32-23(14)18(25)10-13)12-28-24(29)22-19(26)4-3-5-20(22)27/h3-8,10-11,16H,9,12H2,1-2H3,(H,28,29)
• InChIKey: KTGRQHOPGVRRCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.684847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0125985
• LogD (pH = 7.4): 5.012579
• Log P: 5.0125985
• Molar Refractivity: 116.8653 cm^3
• Polarizability: 45.46073 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.84
• LOG S: -7.71
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4