1-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)azocane

• ChemBase ID: 574552
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)N1CCCCCCC1
• InChI: InChI=1S/C20H28N6O2/c27-19(25-9-4-2-1-3-5-10-25)17-16-28-18(23-17)15-24-11-13-26(14-12-24)20-21-7-6-8-22-20/h6-8,16H,1-5,9-15H2
• InChIKey: GPNMVLUANNRIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.676083
• LogD (pH = 7.4): 1.8439422
• Log P: 1.846562
• Molar Refractivity: 107.6398 cm^3
• Polarizability: 40.28852 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.45
• LOG S: -1.64
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4