5-(2,6-difluorophenoxymethyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazole

• ChemBase ID: 462732
• Molecular Formular: C18H19F2N3O3
• Molecular Mass: 363.3585664
• Monoisotopic Mass: 363.13944792
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H19F2N3O3/c19-14-4-1-5-15(20)17(14)25-11-13-9-16(21-26-13)18(24)23-8-7-22-6-2-3-12(22)10-23/h1,4-5,9,12H,2-3,6-8,10-11H2
• InChIKey: RDTDRRSQUUMVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazole
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazole
• Synonyms: 2-({5-[(2,6-difluorophenoxy)methyl]isoxazol-3-yl}carbonyl)octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.58706236
• LogD (pH = 7.4): 1.1859266
• Log P: 2.106525
• Molar Refractivity: 90.6472 cm^3
• Polarizability: 33.729233 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.44
• LOG S: -2.23
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4