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

• ChemBase ID: 645643
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N2O5/c1-2-5-18(6-7-18)20-17(21)13-9-23-16(19-13)10-22-12-3-4-14-15(8-12)25-11-24-14/h3-4,8-9H,2,5-7,10-11H2,1H3,(H,20,21)
• InChIKey: OYFMYARGMHLTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.460929
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.351738
• LogD (pH = 7.4): 2.3517346
• Log P: 2.351738
• Molar Refractivity: 87.5146 cm^3
• Polarizability: 34.123226 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: 1.89
• LOG S: -3.33
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 7