2-{[2-(difluoromethoxy)phenyl]methyl}-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 736969
• Molecular Formular: C16H17F2N3O3
• Molecular Mass: 337.3212864
• Monoisotopic Mass: 337.12379786
• SMILES: c1c(=O)n(ncc1N1CCOCC1)Cc1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1Cn1ncc(cc1=O)N1CCOCC1)F
• InChI: InChI=1S/C16H17F2N3O3/c17-16(18)24-14-4-2-1-3-12(14)11-21-15(22)9-13(10-19-21)20-5-7-23-8-6-20/h1-4,9-10,16H,5-8,11H2
• InChIKey: DVDMAQXAVVXGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(difluoromethoxy)phenyl]methyl}-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-{[2-(difluoromethoxy)phenyl]methyl}-5-(morpholin-4-yl)pyridazin-3-one
• Synonyms: 2-[2-(difluoromethoxy)benzyl]-5-morpholin-4-ylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.877386
• LogD (pH = 7.4): 1.8773861
• Log P: 1.8773861
• Molar Refractivity: 84.711 cm^3
• Polarizability: 31.056356 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -3.08
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5