2-(cyclohex-1-en-1-yl)-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 612626
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)CC1=CCCCC1)F
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1Cc2c(O1)c(cc(c2)F)c1cnccn1
• InChI: InChI=1S/C21H22FN3O2/c22-16-9-15-10-17(12-25-20(26)8-14-4-2-1-3-5-14)27-21(15)18(11-16)19-13-23-6-7-24-19/h4,6-7,9,11,13,17H,1-3,5,8,10,12H2,(H,25,26)
• InChIKey: WEARPBCLPQMFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• Synonyms: 2-(1-cyclohexen-1-yl)-N-{[5-fluoro-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.65548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.574047
• LogD (pH = 7.4): 2.57405
• Log P: 2.57405
• Molar Refractivity: 100.1887 cm^3
• Polarizability: 39.581806 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: -5.33
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5