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

• ChemBase ID: 727090
• Molecular Formular: C17H16N4O5
• Molecular Mass: 356.33274
• Monoisotopic Mass: 356.11206963
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C17H16N4O5/c1-10-4-11(21-20-10)6-18-17(22)13-7-24-16(19-13)8-23-12-2-3-14-15(5-12)26-9-25-14/h2-5,7H,6,8-9H2,1H3,(H,18,22)(H,20,21)
• InChIKey: WOWHWHFVBJYTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.049391
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.94803095
• LogD (pH = 7.4): 0.94818527
• Log P: 0.948196
• Molar Refractivity: 89.4677 cm^3
• Polarizability: 33.866886 Å^3
• Polar Surface Area: 111.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.57
• LOG S: -2.28
• Polar Surface Area: 111.5 Å^2
• Rotatable Bonds: 6