2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase ID: 617115
• Molecular Formular: C19H33N5O3
• Molecular Mass: 379.49702
• Monoisotopic Mass: 379.25833994
• SMILES: C(C(=O)N(Cc1nnc(o1)CC)C(C)C)C1N(CC(C)(C)C)CCNC1=O
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)CC1N(CCNC1=O)CC(C)(C)C)C(C)C
• InChI: InChI=1S/C19H33N5O3/c1-7-15-21-22-16(27-15)11-24(13(2)3)17(25)10-14-18(26)20-8-9-23(14)12-19(4,5)6/h13-14H,7-12H2,1-6H3,(H,20,26)
• InChIKey: IHNBAOFYCKAGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropylacetamide
• Synonyms: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728521
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9777789
• LogD (pH = 7.4): 0.34842262
• Log P: 0.47909
• Molar Refractivity: 104.21 cm^3
• Polarizability: 39.918484 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.47
• LOG S: -2.37
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 8