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

• ChemBase ID: 503108
• Molecular Formular: C19H18N2O5S
• Molecular Mass: 386.42162
• Monoisotopic Mass: 386.09364269
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)Cc1cscc1
• InChI: InChI=1S/C19H18N2O5S/c1-12(6-13-4-5-27-10-13)20-19(22)15-8-24-18(21-15)9-23-14-2-3-16-17(7-14)26-11-25-16/h2-5,7-8,10,12H,6,9,11H2,1H3,(H,20,22)
• InChIKey: GSYPBADKTYJLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.33616
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.848657
• LogD (pH = 7.4): 2.8486526
• Log P: 2.848657
• Molar Refractivity: 97.4324 cm^3
• Polarizability: 37.593224 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: 3.01
• LOG S: -4.02
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 7