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

• ChemBase ID: 314281
• Molecular Formular: C21H22FN3O3
• Molecular Mass: 383.4160832
• Monoisotopic Mass: 383.1645198
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)C1CC=CCC1)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)C1CCC=CC1
• InChI: InChI=1S/C21H22FN3O3/c1-27-19-8-7-18(24-25-19)17-11-15(22)9-14-10-16(28-20(14)17)12-23-21(26)13-5-3-2-4-6-13/h2-3,7-9,11,13,16H,4-6,10,12H2,1H3,(H,23,26)
• InChIKey: QZHLLBJEDDDQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1037934
• LogD (pH = 7.4): 3.103795
• Log P: 3.103795
• Molar Refractivity: 104.6771 cm^3
• Polarizability: 40.28181 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -5.3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4