N-(1,2-oxazol-3-ylmethyl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 691305
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nocc1)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCc1ccon1
• InChI: InChI=1S/C15H18N4O3S/c20-14(17-9-11-3-6-22-18-11)8-13-15(21)16-4-5-19(13)10-12-2-1-7-23-12/h1-3,6-7,13H,4-5,8-10H2,(H,16,21)(H,17,20)
• InChIKey: MKQYBTWHTRDLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-(3-isoxazolylmethyl)-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.180132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8765249
• LogD (pH = 7.4): 0.024387369
• Log P: 0.064891964
• Molar Refractivity: 85.1057 cm^3
• Polarizability: 32.599915 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.45
• LOG S: -0.66
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6