5-(dimethylamino)-2-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 409524
• Molecular Formular: C15H14FN5O2
• Molecular Mass: 315.3023632
• Monoisotopic Mass: 315.11315293
• SMILES: n1(c(=O)cc(cn1)N(C)C)Cc1oc(nn1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C15H14FN5O2/c1-20(2)12-7-14(22)21(17-8-12)9-13-18-19-15(23-13)10-4-3-5-11(16)6-10/h3-8H,9H2,1-2H3
• InChIKey: MVQOUEBKPPFMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(dimethylamino)-2-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}pyridazin-3-one
• Synonyms: 5-(dimethylamino)-2-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}pyridazin-3(2H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 0.33
• LOG S: -3.09
• Polar Surface Area: 77.05 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5488778
• LogD (pH = 7.4): 0.5488779
• Log P: 0.5488779
• Molar Refractivity: 94.735 cm^3
• Polarizability: 30.448895 Å^3
• Polar Surface Area: 74.83 Å^2
• Rotatable Bonds: 4