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

• ChemBase ID: 821924
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H23N3O5/c1-13(2)21-5-7-22(8-6-21)19(23)15-10-25-18(20-15)11-24-14-3-4-16-17(9-14)27-12-26-16/h3-4,9-10,13H,5-8,11-12H2,1-2H3
• InChIKey: ACUUAAGMYOTORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.050128073
• LogD (pH = 7.4): 1.330059
• Log P: 1.4826843
• Molar Refractivity: 96.6544 cm^3
• Polarizability: 37.48233 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.29
• LOG S: -3.48
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 5