1-(adamantan-1-yl)-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine

• ChemBase ID: 567748
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(C(=O)N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)onc(c1)C
• Canonical SMILES: O=C(c1onc(c1)C)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H27N3O2/c1-13-6-17(24-20-13)18(23)21-2-4-22(5-3-21)19-10-14-7-15(11-19)9-16(8-14)12-19/h6,14-16H,2-5,7-12H2,1H3
• InChIKey: LEWRNCLZADYQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine
• IUPAC Traditional name: 1-(adamantan-1-yl)-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine
• Synonyms: 1-(1-adamantyl)-4-[(3-methyl-5-isoxazolyl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1283882
• LogD (pH = 7.4): 0.6406339
• Log P: 1.6256809
• Molar Refractivity: 92.5077 cm^3
• Polarizability: 35.32147 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.35
• LOG S: -2.75
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 2