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

• ChemBase ID: 642694
• Molecular Formular: C17H16N4O5
• Molecular Mass: 356.33274
• Monoisotopic Mass: 356.11206963
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)Cc1n[nH]cc1
• InChI: InChI=1S/C17H16N4O5/c1-21(7-11-4-5-18-20-11)17(22)13-8-24-16(19-13)9-23-12-2-3-14-15(6-12)26-10-25-14/h2-6,8H,7,9-10H2,1H3,(H,18,20)
• InChIKey: OQZXKVJCHNLYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185395
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9722524
• LogD (pH = 7.4): 0.97230995
• Log P: 0.9723107
• Molar Refractivity: 89.2147 cm^3
• Polarizability: 33.940994 Å^3
• Polar Surface Area: 102.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.63
• LOG S: -2.56
• Polar Surface Area: 102.71 Å^2
• Rotatable Bonds: 6