N-cyclohexyl-N-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 474075
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: c1(C(=O)N(C2CCCCC2)CC)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCN(CC1)CC)C1CCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-3-21-10-12-22(13-11-21)15-17-14-18(20-25-17)19(24)23(4-2)16-8-6-5-7-9-16/h14,16H,3-13,15H2,1-2H3
• InChIKey: SHNWMEUMIVSYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-cyclohexyl-N-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-cyclohexyl-N-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0348172
• LogD (pH = 7.4): 1.6962043
• Log P: 2.243038
• Molar Refractivity: 100.9815 cm^3
• Polarizability: 38.373024 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.12
• LOG S: -3.15
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6