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

• ChemBase ID: 471176
• Molecular Formular: C14H24N4O3
• Molecular Mass: 296.36536
• Monoisotopic Mass: 296.18484065
• SMILES: C1(=O)N(CCN(C1C)Cc1nc(no1)COC)CC(C)C
• Canonical SMILES: COCc1noc(n1)CN1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C14H24N4O3/c1-10(2)7-18-6-5-17(11(3)14(18)19)8-13-15-12(9-20-4)16-21-13/h10-11H,5-9H2,1-4H3
• InChIKey: JUSBAPKPIVYFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC Traditional name: 4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• Synonyms: 1-isobutyl-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9217843
• LogD (pH = 7.4): 0.9523339
• Log P: 0.9527376
• Molar Refractivity: 79.5909 cm^3
• Polarizability: 30.287994 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.16
• LOG S: -2.35
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6