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

• ChemBase ID: 611507
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCCCc1ccccc1
• InChI: InChI=1S/C22H26N6O2/c29-21(23-9-4-8-18-6-2-1-3-7-18)19-17-30-20(26-19)16-27-12-14-28(15-13-27)22-24-10-5-11-25-22/h1-3,5-7,10-11,17H,4,8-9,12-16H2,(H,23,29)
• InChIKey: MEGALUDWURJGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.246631
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.170054
• LogD (pH = 7.4): 2.33845
• Log P: 2.3410854
• Molar Refractivity: 115.3677 cm^3
• Polarizability: 43.225243 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.57
• LOG S: -4.52
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 8