N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylpentanamide

• ChemBase ID: 360372
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)CCC(C)C)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)CCC(C)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)5-7-19(25)22-12-16-11-15-9-14(3)10-17(21(15)27-16)18-6-8-20(26-4)24-23-18/h6,8-10,13,16H,5,7,11-12H2,1-4H3,(H,22,25)
• InChIKey: ZEHZOJYFSIRXAK-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}-4-methylpentanamide
• IUPAC Traditional name: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylpentanamide
• Synonyms: N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.32963
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5996242
• LogD (pH = 7.4): 3.599626
• Log P: 3.599626
• Molar Refractivity: 105.5606 cm^3
• Polarizability: 41.511417 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.7
• LOG S: -5.44
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5