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

• ChemBase ID: 331755
• Molecular Formular: C16H16F3N3O3
• Molecular Mass: 355.3117496
• Monoisotopic Mass: 355.11437605
• SMILES: c1c(=O)n(ncc1N1CCOCC1)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=c1cc(cnn1Cc1ccc(cc1)OC(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C16H16F3N3O3/c17-16(18,19)25-14-3-1-12(2-4-14)11-22-15(23)9-13(10-20-22)21-5-7-24-8-6-21/h1-4,9-10H,5-8,11H2
• InChIKey: ZRFQKQYZNYTKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5394106
• LogD (pH = 7.4): 2.5394106
• Log P: 2.5394106
• Molar Refractivity: 81.3092 cm^3
• Polarizability: 30.907948 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: 2.51
• LOG S: -3.93
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5