ethyl 4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate

• ChemBase ID: 548619
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)OCC)CC1)c1cocc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C16H21N3O4/c1-3-22-16(20)19-7-5-18(6-8-19)10-14-12(2)23-15(17-14)13-4-9-21-11-13/h4,9,11H,3,5-8,10H2,1-2H3
• InChIKey: AJDXCVANJCDXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9782491
• LogD (pH = 7.4): 1.3452752
• Log P: 1.352696
• Molar Refractivity: 94.2461 cm^3
• Polarizability: 32.693848 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.33
• LOG S: -2.43
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3