5-ethyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 333259
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: c1(noc(c1)CC)C(=O)NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C24H33N3O3/c1-2-20-17-22(26-30-20)23(28)25-18-21-10-11-24(29-21)12-15-27(16-13-24)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,17,21H,2,6,9-16,18H2,1H3,(H,25,28)
• InChIKey: XDMCZXUCQIULLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-ethyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-ethyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.386223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06149925
• LogD (pH = 7.4): 1.1433533
• Log P: 3.3469086
• Molar Refractivity: 118.3408 cm^3
• Polarizability: 45.138855 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -6.14
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7