3-(2-chlorophenyl)-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 315324
• Molecular Formular: C23H21ClN2O2
• Molecular Mass: 392.87804
• Monoisotopic Mass: 392.1291556
• SMILES: c12c(OC(C2)CNC(=O)CCc2c(Cl)cccc2)ccc(c1)c1cnccc1
• Canonical SMILES: O=C(CCc1ccccc1Cl)NCC1Oc2c(C1)cc(cc2)c1cccnc1
• InChI: InChI=1S/C23H21ClN2O2/c24-21-6-2-1-4-16(21)8-10-23(27)26-15-20-13-19-12-17(7-9-22(19)28-20)18-5-3-11-25-14-18/h1-7,9,11-12,14,20H,8,10,13,15H2,(H,26,27)
• InChIKey: FTTZLOCTPCPPQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 3-(2-chlorophenyl)-N-{[5-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.187643
• LogD (pH = 7.4): 4.2487464
• Log P: 4.249599
• Molar Refractivity: 110.0016 cm^3
• Polarizability: 44.043118 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.47
• LOG S: -6.0
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6