1-cyclohexyl-4-[3-(2-phenylpropyl)-1,2-oxazole-5-carbonyl]piperazin-2-one

• ChemBase ID: 667781
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C2CCCCC2)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)C(=O)c1onc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C23H29N3O3/c1-17(18-8-4-2-5-9-18)14-19-15-21(29-24-19)23(28)25-12-13-26(22(27)16-25)20-10-6-3-7-11-20/h2,4-5,8-9,15,17,20H,3,6-7,10-14,16H2,1H3
• InChIKey: AGMFFJZZTKGHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[3-(2-phenylpropyl)-1,2-oxazole-5-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[3-(2-phenylpropyl)-1,2-oxazole-5-carbonyl]piperazin-2-one
• Synonyms: 1-cyclohexyl-4-{[3-(2-phenylpropyl)-5-isoxazolyl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.39
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 4.16

JChem

• Molar Refractivity: 111.4577 cm^3
• Polarizability: 42.293056 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.414886
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9992201
• LogD (pH = 7.4): 2.9992208
• Log P: 2.9992208