2-(4-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase ID: 493644
• Molecular Formular: C18H24ClN5O2
• Molecular Mass: 377.86846
• Monoisotopic Mass: 377.16185271
• SMILES: n1c(noc1CN1CCN(CC(=O)NC(C)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1onc(n1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H24ClN5O2/c1-13(2)20-16(25)11-23-6-8-24(9-7-23)12-17-21-18(22-26-17)14-4-3-5-15(19)10-14/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,20,25)
• InChIKey: XPNMMIBKGVUISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-(4-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-N-isopropylacetamide
• Synonyms: 2-(4-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4157503
• LogD (pH = 7.4): 2.325567
• Log P: 2.3670049
• Molar Refractivity: 112.7807 cm^3
• Polarizability: 39.545113 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.73
• LOG S: -1.93
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5