2-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-1,2-oxazolidine

• ChemBase ID: 700342
• Molecular Formular: C15H15N3O5
• Molecular Mass: 317.2967
• Monoisotopic Mass: 317.1011706
• SMILES: c1(C(=O)N2OCCC2)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)N1CCCO1
• InChI: InChI=1S/C15H15N3O5/c19-15(18-4-1-5-23-18)12-6-10(16-17-12)8-20-11-2-3-13-14(7-11)22-9-21-13/h2-3,6-7H,1,4-5,8-9H2,(H,16,17)
• InChIKey: CKSRYFRSMZKQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-1,2-oxazolidine
• IUPAC Traditional name: 2-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-1,2-oxazolidine
• Synonyms: 2-({5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}carbonyl)isoxazolidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.78414
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.110824
• LogD (pH = 7.4): 1.1091009
• Log P: 1.1108468
• Molar Refractivity: 79.212 cm^3
• Polarizability: 30.168646 Å^3
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.15
• LOG S: -2.44
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 4