ethyl 2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-1,3-oxazole-4-carboxylate

• ChemBase ID: 404310
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1c(N2CCN(Cc3ncccc3C)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H22N4O3/c1-3-23-16(22)15-12-24-17(19-15)21-9-7-20(8-10-21)11-14-13(2)5-4-6-18-14/h4-6,12H,3,7-11H2,1-2H3
• InChIKey: UEDJCOBPYVSOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7294606
• LogD (pH = 7.4): 2.3824563
• Log P: 2.20238
• Molar Refractivity: 90.096 cm^3
• Polarizability: 34.213737 Å^3
• Polar Surface Area: 71.7 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: 0.63
• LOG S: 0.16
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6