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

• ChemBase ID: 454529
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: n1nc(ccc1c1cc2c(OC(C2)CNC(=O)C2(C)CCCCC2)cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)C1(C)CCCCC1
• InChI: InChI=1S/C22H27N3O3/c1-22(10-4-3-5-11-22)21(26)23-14-17-13-16-12-15(6-8-19(16)28-17)18-7-9-20(27-2)25-24-18/h6-9,12,17H,3-5,10-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: IYRAECDSSQPAQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.211379
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.879016
• LogD (pH = 7.4): 3.8790288
• Log P: 3.879029
• Molar Refractivity: 107.8451 cm^3
• Polarizability: 42.695557 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: 3.77
• LOG S: -5.59
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4