1-(2-methoxyacetyl)-N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carboxamide

• ChemBase ID: 748420
• Molecular Formular: C19H25N5O4
• Molecular Mass: 387.4329
• Monoisotopic Mass: 387.19065431
• SMILES: C1(N(C(=O)COC)CCN(C1)C)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: COCC(=O)N1CCN(CC1C(=O)N(Cc1onc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C19H25N5O4/c1-22-9-10-24(17(25)13-27-3)15(11-22)19(26)23(2)12-16-20-18(21-28-16)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
• InChIKey: TYMSGYRFMOJOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyacetyl)-N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carboxamide
• IUPAC Traditional name: 1-(2-methoxyacetyl)-N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carboxamide
• Synonyms: 1-(methoxyacetyl)-N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 0
• Log P: 1.25
• LOG S: -3.09

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.694588
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.73275876
• LogD (pH = 7.4): 0.44919062
• Log P: 0.5363438
• Molar Refractivity: 114.1751 cm^3
• Polarizability: 39.919224 Å^3
• Polar Surface Area: 92.01 Å^2