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

• ChemBase ID: 406526
• Molecular Formular: C23H22FN3O2
• Molecular Mass: 391.4380832
• Monoisotopic Mass: 391.16960518
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)Cc2cc(F)ccc2)cc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C23H22FN3O2/c1-14-12-25-15(2)23(27-14)17-6-7-21-18(10-17)11-20(29-21)13-26-22(28)9-16-4-3-5-19(24)8-16/h3-8,10,12,20H,9,11,13H2,1-2H3,(H,26,28)
• InChIKey: PAUITIDWGVBXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.516149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7745721
• LogD (pH = 7.4): 2.7746055
• Log P: 2.7746058
• Molar Refractivity: 107.4663 cm^3
• Polarizability: 42.613598 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -6.32
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5