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

• ChemBase ID: 394475
• Molecular Formular: C15H16N6O3
• Molecular Mass: 328.32594
• Monoisotopic Mass: 328.1283884
• SMILES: n1c(onc1Cn1c(=O)cc(cn1)N1CCNCC1)c1occc1
• Canonical SMILES: O=c1cc(cnn1Cc1noc(n1)c1ccco1)N1CCNCC1
• InChI: InChI=1S/C15H16N6O3/c22-14-8-11(20-5-3-16-4-6-20)9-17-21(14)10-13-18-15(24-19-13)12-2-1-7-23-12/h1-2,7-9,16H,3-6,10H2
• InChIKey: ZNZWQDDPNIUKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(piperazin-1-yl)pyridazin-3-one
• Synonyms: 2-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(1-piperazinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7699282
• LogD (pH = 7.4): -1.2088481
• Log P: 0.32782713
• Molar Refractivity: 97.5391 cm^3
• Polarizability: 32.15658 Å^3
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.13
• LOG S: -2.79
• Polar Surface Area: 102.22 Å^2
• Rotatable Bonds: 4