(5S)-4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1,2,2,5-tetramethylpiperazine

• ChemBase ID: 747935
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: c1(C(=O)N2CC(N(C[C@@H]2C)C)(C)C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: C[C@H]1CN(C)C(CN1C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C20H25N3O5/c1-13-8-22(4)20(2,3)11-23(13)19(24)15-9-26-18(21-15)10-25-14-5-6-16-17(7-14)28-12-27-16/h5-7,9,13H,8,10-12H2,1-4H3/t13-/m0/s1
• InChIKey: BZBSTWDQELGAEX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1,2,2,5-tetramethylpiperazine
• IUPAC Traditional name: (5S)-4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1,2,2,5-tetramethylpiperazine
• Synonyms: (5S)-4-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,2,2,5-tetramethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.028204314
• LogD (pH = 7.4): 1.5440857
• Log P: 1.823028
• Molar Refractivity: 100.9628 cm^3
• Polarizability: 39.3135 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: 0.94
• LOG S: -2.83
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 4