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

• ChemBase ID: 616415
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: c1(nc(CC2N(Cc3oc(cc3)C)CCNC2=O)on1)c1nnccc1
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H18N6O3/c1-11-4-5-12(25-11)10-23-8-7-18-17(24)14(23)9-15-20-16(22-26-15)13-3-2-6-19-21-13/h2-6,14H,7-10H2,1H3,(H,18,24)
• InChIKey: UQVHFSJUPFNDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methylfuran-2-yl)methyl]-3-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-[(5-methylfuran-2-yl)methyl]-3-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• Synonyms: 4-[(5-methyl-2-furyl)methyl]-3-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.16282
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4044803
• LogD (pH = 7.4): 0.337033
• Log P: 0.36285105
• Molar Refractivity: 104.7217 cm^3
• Polarizability: 35.29348 Å^3
• Polar Surface Area: 110.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.16
• LOG S: -2.96
• Polar Surface Area: 110.18 Å^2
• Rotatable Bonds: 5