4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-2-(phenoxymethyl)-1,3-oxazole

• ChemBase ID: 398278
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H21N3O3/c22-18(21-10-9-20-8-4-5-14(20)11-21)16-12-24-17(19-16)13-23-15-6-2-1-3-7-15/h1-3,6-7,12,14H,4-5,8-11,13H2
• InChIKey: SRPASTTWISHUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-2-(phenoxymethyl)-1,3-oxazole
• IUPAC Traditional name: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-2-(phenoxymethyl)-1,3-oxazole
• Synonyms: 2-{[2-(phenoxymethyl)-1,3-oxazol-4-yl]carbonyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1211729
• LogD (pH = 7.4): 0.6525143
• Log P: 1.5516324
• Molar Refractivity: 88.9313 cm^3
• Polarizability: 34.2369 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: 1.33
• LOG S: -1.49
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4