2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase ID: 497318
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(Cc1nocc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nocc1)C)CC1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-21(13-15-7-10-25-20-15)17(23)11-16-18(24)19-8-9-22(16)12-14-5-3-2-4-6-14/h7,10,14,16H,2-6,8-9,11-13H2,1H3,(H,19,24)
• InChIKey: YKHLJYOPFGGASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• Synonyms: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3788472
• LogD (pH = 7.4): 0.31497476
• Log P: 0.7654968
• Molar Refractivity: 94.2449 cm^3
• Polarizability: 36.454224 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -0.53
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 6