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

• ChemBase ID: 332528
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)C1(C)CCCCC1)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)C1(C)CCCCC1
• InChI: InChI=1S/C23H29N3O3/c1-15-11-16-13-17(14-24-22(27)23(2)9-5-4-6-10-23)29-21(16)18(12-15)19-7-8-20(28-3)26-25-19/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3,(H,24,27)
• InChIKey: WLQOMQCAWUXNLR-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}-1-methylcyclohexane-1-carboxamide
• IUPAC Traditional name: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclohexane-1-carboxamide
• Synonyms: N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.242117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.392448
• LogD (pH = 7.4): 4.3924503
• Log P: 4.3924503
• Molar Refractivity: 112.8863 cm^3
• Polarizability: 44.46643 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: 4.27
• LOG S: -5.41
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4