2-cyclohexyl-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 360133
• Molecular Formular: C23H28FN3O2
• Molecular Mass: 397.4857232
• Monoisotopic Mass: 397.21655537
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)CC1CCCCC1)F
• Canonical SMILES: O=C(CC1CCCCC1)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C23H28FN3O2/c1-14-12-25-15(2)22(27-14)18-8-9-20(24)19-11-17(29-23(18)19)13-26-21(28)10-16-6-4-3-5-7-16/h8-9,12,16-17H,3-7,10-11,13H2,1-2H3,(H,26,28)
• InChIKey: HGDKXKASNZQGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-cyclohexyl-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• Synonyms: 2-cyclohexyl-N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.887668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2423515
• LogD (pH = 7.4): 3.2423694
• Log P: 3.2423697
• Molar Refractivity: 108.5217 cm^3
• Polarizability: 43.34871 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: 4.49
• LOG S: -6.48
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5