ethyl 1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperidine-2-carboxylate

• ChemBase ID: 495236
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)onc(c1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C20H24N2O4/c1-2-25-20(24)17-10-6-7-13-22(17)19(23)18-14-16(21-26-18)12-11-15-8-4-3-5-9-15/h3-5,8-9,14,17H,2,6-7,10-13H2,1H3
• InChIKey: OORBLWTWWYGZDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperidine-2-carboxylate
• Synonyms: ethyl 1-{[3-(2-phenylethyl)-5-isoxazolyl]carbonyl}-2-piperidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.27
• LOG S: -4.94
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 3.0090704
• LogD (pH = 7.4): 3.009071
• Log P: 3.009071
• Molar Refractivity: 97.6533 cm^3
• Polarizability: 37.071926 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0