1-{4-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 516101
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H23N3O4/c1-14(24)15-4-6-17(7-5-15)26-13-18-11-19(21-27-18)20(25)23-10-9-22-8-2-3-16(22)12-23/h4-7,11,16H,2-3,8-10,12-13H2,1H3
• InChIKey: HTAISWMPYSXUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}ethanone
• Synonyms: 1-(4-{[3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-5-isoxazolyl]methoxy}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.268597
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3148202
• LogD (pH = 7.4): 0.45816866
• Log P: 1.3787686
• Molar Refractivity: 100.6172 cm^3
• Polarizability: 37.99395 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.49
• LOG S: -1.97
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5