2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-(methylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 450034
• Molecular Formular: C15H16N2O5S
• Molecular Mass: 336.36294
• Monoisotopic Mass: 336.07799262
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H16N2O5S/c1-23-5-4-16-15(18)11-7-20-14(17-11)8-19-10-2-3-12-13(6-10)22-9-21-12/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,18)
• InChIKey: UPMBMWJFMSCZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-(methylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-(methylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[2-(methylthio)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.207288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4308747
• LogD (pH = 7.4): 1.4308687
• Log P: 1.4308748
• Molar Refractivity: 83.6661 cm^3
• Polarizability: 32.416775 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -3.31
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6