ethyl 2-[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]-1,3-oxazole-4-carboxylate

• ChemBase ID: 566189
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: n1c(coc1N(Cc1cc(n2nccc2)ccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C17H18N4O3/c1-3-23-16(22)15-12-24-17(19-15)20(2)11-13-6-4-7-14(10-13)21-9-5-8-18-21/h4-10,12H,3,11H2,1-2H3
• InChIKey: CQXYZGOFVSVGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[methyl({[3-(pyrazol-1-yl)phenyl]methyl})amino]-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-{methyl[3-(1H-pyrazol-1-yl)benzyl]amino}-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.41
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 2.14

JChem

• Molar Refractivity: 90.0455 cm^3
• Polarizability: 34.08208 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2638009
• LogD (pH = 7.4): 3.2638571
• Log P: 3.063858