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

• ChemBase ID: 324929
• Molecular Formular: C22H23FN4O4
• Molecular Mass: 426.4408232
• Monoisotopic Mass: 426.17033346
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCC1Oc2c(c3nnc(cc3)OC)cc(cc2C1)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C22H23FN4O4/c1-12(2)6-15-10-19(27-31-15)22(28)24-11-16-8-13-7-14(23)9-17(21(13)30-16)18-4-5-20(29-3)26-25-18/h4-5,7,9-10,12,16H,6,8,11H2,1-3H3,(H,24,28)
• InChIKey: OHPFNMRTFPQGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-isobutyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.3790245
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4104545
• LogD (pH = 7.4): 3.4104521
• Log P: 3.4104562
• Molar Refractivity: 112.9221 cm^3
• Polarizability: 42.911034 Å^3
• Polar Surface Area: 99.37 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1
• Log P: 3.66
• LOG S: -6.26
• Polar Surface Area: 99.37 Å^2