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

• ChemBase ID: 343678
• Molecular Formular: C19H22FN3O3
• Molecular Mass: 359.3946832
• Monoisotopic Mass: 359.1645198
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)CC(C)C)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)CC(C)C
• InChI: InChI=1S/C19H22FN3O3/c1-11(2)6-17(24)21-10-14-8-12-7-13(20)9-15(19(12)26-14)16-4-5-18(25-3)23-22-16/h4-5,7,9,11,14H,6,8,10H2,1-3H3,(H,21,24)
• InChIKey: XGCOSKVDCJHHJS-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}-3-methylbutanamide
• IUPAC Traditional name: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylbutanamide
• Synonyms: N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7843366
• LogD (pH = 7.4): 2.784338
• Log P: 2.784338
• Molar Refractivity: 96.1348 cm^3
• Polarizability: 37.573956 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: 2.87
• LOG S: -5.08
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4