1-(4-chlorophenyl)-N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide

• ChemBase ID: 458450
• Molecular Formular: C25H24ClN3O3
• Molecular Mass: 449.92936
• Monoisotopic Mass: 449.15061932
• SMILES: c12c(c3nnc(cc3)OC)cccc2CC(O1)CNC(=O)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COc1ccc(nn1)c1cccc2c1OC(C2)CNC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H24ClN3O3/c1-31-22-11-10-21(28-29-22)20-5-2-4-16-14-19(32-23(16)20)15-27-24(30)25(12-3-13-25)17-6-8-18(26)9-7-17/h2,4-11,19H,3,12-15H2,1H3,(H,27,30)
• InChIKey: JEOQSMUUXVAVIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-{[7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.422781
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7277384
• LogD (pH = 7.4): 4.7277403
• Log P: 4.7277403
• Molar Refractivity: 123.5429 cm^3
• Polarizability: 48.628357 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.56
• LOG S: -5.3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5