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

• ChemBase ID: 337256
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)C2=CCCCC2)cc1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)C1=CCCCC1)C
• InChI: InChI=1S/C22H25N3O2/c1-14-12-23-15(2)21(25-14)17-8-9-20-18(10-17)11-19(27-20)13-24-22(26)16-6-4-3-5-7-16/h6,8-10,12,19H,3-5,7,11,13H2,1-2H3,(H,24,26)
• InChIKey: WWAGNGMRBFEXAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.222247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.761419
• LogD (pH = 7.4): 2.7614536
• Log P: 2.761454
• Molar Refractivity: 104.6061 cm^3
• Polarizability: 41.623886 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: 3.53
• LOG S: -6.52
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4