N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-1-ene-1-carboxamide

• ChemBase ID: 748937
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)C1=CCCCC1)c1nc(cnc1C)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1nc(C)cnc1C)CNC(=O)C1=CCCCC1
• InChI: InChI=1S/C22H24FN3O2/c1-13-11-24-14(2)20(26-13)19-10-17(23)8-16-9-18(28-21(16)19)12-25-22(27)15-6-4-3-5-7-15/h6,8,10-11,18H,3-5,7,9,12H2,1-2H3,(H,25,27)
• InChIKey: NUNSPNREJOGAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-1-ene-1-carboxamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-1-ene-1-carboxamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.766548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9041386
• LogD (pH = 7.4): 2.9041557
• Log P: 2.904156
• Molar Refractivity: 104.8225 cm^3
• Polarizability: 41.26874 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -6.68
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4