2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,3-oxazole

• ChemBase ID: 727674
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CC2N(CC1)CCCC2
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C20H23N3O5/c24-20(23-8-7-22-6-2-1-3-14(22)10-23)16-11-26-19(21-16)12-25-15-4-5-17-18(9-15)28-13-27-17/h4-5,9,11,14H,1-3,6-8,10,12-13H2
• InChIKey: OJYCXFDIQFLVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,3-oxazole
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-{octahydropyrido[1,2-a]piperazine-2-carbonyl}-1,3-oxazole
• Synonyms: 2-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)octahydro-2H-pyrido[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.09518683
• LogD (pH = 7.4): 1.4694326
• Log P: 1.6194345
• Molar Refractivity: 99.2992 cm^3
• Polarizability: 38.598537 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.6
• LOG S: -2.52
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 4