ethyl 3-(2-methoxyethyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3-carboxylate

• ChemBase ID: 575659
• Molecular Formular: C20H28N2O4S
• Molecular Mass: 392.51232
• Monoisotopic Mass: 392.17697839
• SMILES: n1c(oc(c1CN1CC(C(=O)OCC)(CCC1)CCOC)C)c1sccc1
• Canonical SMILES: COCCC1(CCCN(C1)Cc1nc(oc1C)c1cccs1)C(=O)OCC
• InChI: InChI=1S/C20H28N2O4S/c1-4-25-19(23)20(9-11-24-3)8-6-10-22(14-20)13-16-15(2)26-18(21-16)17-7-5-12-27-17/h5,7,12H,4,6,8-11,13-14H2,1-3H3
• InChIKey: AWUBMKYMYZGDGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-methoxyethyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-(2-methoxyethyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-methoxyethyl)-1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6897906
• LogD (pH = 7.4): 2.3972158
• Log P: 2.8782365
• Molar Refractivity: 115.4566 cm^3
• Polarizability: 41.39599 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.76
• LOG S: -3.24
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6