ethyl 2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase ID: 560321
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: n1c(N2CCN(C(=O)c3ccc(cc3)OC)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C18H21N3O5/c1-3-25-17(23)15-12-26-18(19-15)21-10-8-20(9-11-21)16(22)13-4-6-14(24-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: WBPFDBVNFGSGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-[4-(4-methoxybenzoyl)-1-piperazinyl]-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2240832
• LogD (pH = 7.4): 2.2240834
• Log P: 2.0240834
• Molar Refractivity: 94.5262 cm^3
• Polarizability: 35.397545 Å^3
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.76
• LOG S: -2.47
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 6