8-[(4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,3-oxazol-2-yl)methoxy]quinoline

• ChemBase ID: 788661
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C21H22N4O3/c26-21(25-11-10-24-9-3-6-16(24)12-25)17-13-28-19(23-17)14-27-18-7-1-4-15-5-2-8-22-20(15)18/h1-2,4-5,7-8,13,16H,3,6,9-12,14H2
• InChIKey: CBZYJDPBLGQCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,3-oxazol-2-yl)methoxy]quinoline
• IUPAC Traditional name: 8-[(4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,3-oxazol-2-yl)methoxy]quinoline
• Synonyms: 8-{[4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-1,3-oxazol-2-yl]methoxy}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.96444273
• LogD (pH = 7.4): 0.8101575
• Log P: 1.709287
• Molar Refractivity: 102.8526 cm^3
• Polarizability: 40.833897 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.12
• LOG S: -3.17
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4