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

• ChemBase ID: 760664
• Molecular Formular: C18H19N3O6
• Molecular Mass: 373.35996
• Monoisotopic Mass: 373.12738534
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CC)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O6/c1-2-13-17(22)19-5-6-21(13)18(23)12-8-25-16(20-12)9-24-11-3-4-14-15(7-11)27-10-26-14/h3-4,7-8,13H,2,5-6,9-10H2,1H3,(H,19,22)
• InChIKey: JPVGFWSNTPFNJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.992534
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6766602
• LogD (pH = 7.4): 0.67665917
• Log P: 0.6766602
• Molar Refractivity: 91.2893 cm^3
• Polarizability: 35.417866 Å^3
• Polar Surface Area: 103.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.6
• LOG S: -1.87
• Polar Surface Area: 103.13 Å^2
• Rotatable Bonds: 5