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

• ChemBase ID: 336035
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(onc1CC)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: CCc1noc(c1C(=O)NCCN1CCCC(C1)c1ccccc1)C
• InChI: InChI=1S/C20H27N3O2/c1-3-18-19(15(2)25-22-18)20(24)21-11-13-23-12-7-10-17(14-23)16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-14H2,1-2H3,(H,21,24)
• InChIKey: QZEOQNLQLRZULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.304811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39193347
• LogD (pH = 7.4): 2.149876
• Log P: 2.8113623
• Molar Refractivity: 100.5709 cm^3
• Polarizability: 37.72083 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.03
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6