1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-3-propoxypiperidine

• ChemBase ID: 777791
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: c1(C(=O)N2CC(OCCC)CCC2)cc(no1)C(C)C
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C15H24N2O3/c1-4-8-19-12-6-5-7-17(10-12)15(18)14-9-13(11(2)3)16-20-14/h9,11-12H,4-8,10H2,1-3H3
• InChIKey: RBCZADRBYVOYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-3-propoxypiperidine
• IUPAC Traditional name: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-3-propoxypiperidine
• Synonyms: 1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-propoxypiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2285957
• LogD (pH = 7.4): 2.2285964
• Log P: 2.2285964
• Molar Refractivity: 77.5695 cm^3
• Polarizability: 29.326271 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.57
• LOG S: -1.73
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5