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

• ChemBase ID: 863396
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C20H27N3O3/c1-16(2)14-17-15-19(26-21-17)20(24)23-10-8-22(9-11-23)12-13-25-18-6-4-3-5-7-18/h3-7,15-16H,8-14H2,1-2H3
• InChIKey: CSZBXHPMRKPNLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8121855
• LogD (pH = 7.4): 2.5824316
• Log P: 2.6104476
• Molar Refractivity: 101.2196 cm^3
• Polarizability: 38.564297 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.7
• LOG S: -3.26
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7