1-(furan-2-ylmethyl)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine

• ChemBase ID: 577635
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(C(=O)N2CCN(Cc3occc3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C17H23N3O3/c1-13(2)10-14-11-16(23-18-14)17(21)20-7-5-19(6-8-20)12-15-4-3-9-22-15/h3-4,9,11,13H,5-8,10,12H2,1-2H3
• InChIKey: XGPDWVMCGSBHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine
• Synonyms: 1-(2-furylmethyl)-4-[(3-isobutyl-5-isoxazolyl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1993234
• LogD (pH = 7.4): 1.7373163
• Log P: 1.7511178
• Molar Refractivity: 87.6709 cm^3
• Polarizability: 32.933754 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.58
• LOG S: -2.01
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 5