2-(4-chlorophenoxy)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 482030
• Molecular Formular: C23H22ClN3O3
• Molecular Mass: 423.89208
• Monoisotopic Mass: 423.13496926
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)COc2ccc(Cl)cc2)cc1
• Canonical SMILES: O=C(COc1ccc(cc1)Cl)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C23H22ClN3O3/c1-14-11-25-15(2)23(27-14)16-3-8-21-17(9-16)10-20(30-21)12-26-22(28)13-29-19-6-4-18(24)5-7-19/h3-9,11,20H,10,12-13H2,1-2H3,(H,26,28)
• InChIKey: SVZMPDNYLIOWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-chlorophenoxy)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• Synonyms: 2-(4-chlorophenoxy)-N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1897545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9184785
• LogD (pH = 7.4): 2.9185114
• Log P: 2.9185123
• Molar Refractivity: 113.2949 cm^3
• Polarizability: 45.499813 Å^3
• Polar Surface Area: 73.34 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: 4.39
• LOG S: -6.02
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6