6-(2-butoxy-4-fluorophenyl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 722357
• Molecular Formular: C15H17FN2O2
• Molecular Mass: 276.3060832
• Monoisotopic Mass: 276.12740601
• SMILES: n1n(c(=O)ccc1c1c(cc(cc1)F)OCCCC)C
• Canonical SMILES: CCCCOc1cc(F)ccc1c1ccc(=O)n(n1)C
• InChI: InChI=1S/C15H17FN2O2/c1-3-4-9-20-14-10-11(16)5-6-12(14)13-7-8-15(19)18(2)17-13/h5-8,10H,3-4,9H2,1-2H3
• InChIKey: RSUMVNOKDSNXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-butoxy-4-fluorophenyl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(2-butoxy-4-fluorophenyl)-2-methylpyridazin-3-one
• Synonyms: 6-(2-butoxy-4-fluorophenyl)-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8924882
• LogD (pH = 7.4): 2.8924882
• Log P: 2.8924882
• Molar Refractivity: 76.1533 cm^3
• Polarizability: 28.211899 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.34
• LOG S: -3.21
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5