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

• ChemBase ID: 354000
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)C1=CCCCC1)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)C1=CCCCC1
• InChI: InChI=1S/C22H25N3O3/c1-14-10-16-12-17(13-23-22(26)15-6-4-3-5-7-15)28-21(16)18(11-14)19-8-9-20(27-2)25-24-19/h6,8-11,17H,3-5,7,12-13H2,1-2H3,(H,23,26)
• InChIKey: BWHMSOZNMNLMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.21156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6868207
• LogD (pH = 7.4): 3.6868238
• Log P: 3.6868238
• Molar Refractivity: 109.2612 cm^3
• Polarizability: 42.38345 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: 3.61
• LOG S: -5.96
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4