1-(2-methoxyethyl)-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase ID: 863789
• Molecular Formular: C13H15N5O3
• Molecular Mass: 289.2899
• Monoisotopic Mass: 289.11748937
• SMILES: n1c(noc1C1CN(C(=O)C1)CCOC)c1nnccc1
• Canonical SMILES: COCCN1CC(CC1=O)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H15N5O3/c1-20-6-5-18-8-9(7-11(18)19)13-15-12(17-21-13)10-3-2-4-14-16-10/h2-4,9H,5-8H2,1H3
• InChIKey: QUXOJSDGXUSJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methoxyethyl)-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• Synonyms: 1-(2-methoxyethyl)-4-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.4754225
• LogD (pH = 7.4): -0.47542074
• Log P: -0.47542074
• Molar Refractivity: 85.5006 cm^3
• Polarizability: 28.103495 Å^3
• Polar Surface Area: 94.24 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0
• Log P: -0.53
• LOG S: -2.17
• Polar Surface Area: 94.24 Å^2