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

• ChemBase ID: 651448
• Molecular Formular: C17H17N3O6
• Molecular Mass: 359.33338
• Monoisotopic Mass: 359.11173528
• SMILES: c1(C(=O)N2C(C(=O)NCC2)C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCCN(C1C)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O6/c1-10-16(21)18-4-5-20(10)17(22)12-7-24-15(19-12)8-23-11-2-3-13-14(6-11)26-9-25-13/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,21)
• InChIKey: KFIYMYMOMRKMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.87674
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15413776
• LogD (pH = 7.4): 0.1541365
• Log P: 0.15413778
• Molar Refractivity: 86.7653 cm^3
• Polarizability: 33.596428 Å^3
• Polar Surface Area: 103.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -2.13
• LOG S: -1.31
• Polar Surface Area: 103.13 Å^2
• Rotatable Bonds: 4