N-(2-phenoxyethyl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 405799
• Molecular Formular: C21H24N6O3
• Molecular Mass: 408.45366
• Monoisotopic Mass: 408.19098866
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCCOc1ccccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCCOc1ccccc1
• InChI: InChI=1S/C21H24N6O3/c28-20(22-9-14-29-17-5-2-1-3-6-17)18-16-30-19(25-18)15-26-10-12-27(13-11-26)21-23-7-4-8-24-21/h1-8,16H,9-15H2,(H,22,28)
• InChIKey: DQXVKHKXZOGQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenoxyethyl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(2-phenoxyethyl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• Synonyms: N-(2-phenoxyethyl)-2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.216633
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3564405
• LogD (pH = 7.4): 1.5247968
• Log P: 1.5274322
• Molar Refractivity: 111.9513 cm^3
• Polarizability: 42.08765 Å^3
• Polar Surface Area: 96.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.09
• LOG S: -3.73
• Polar Surface Area: 96.62 Å^2
• Rotatable Bonds: 8