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

• ChemBase ID: 325187
• Molecular Formular: C18H18N4O6
• Molecular Mass: 386.35872
• Monoisotopic Mass: 386.12263432
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1nc(on1)C(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H18N4O6/c1-10(2)18-21-15(22-28-18)6-19-17(23)12-7-25-16(20-12)8-24-11-3-4-13-14(5-11)27-9-26-13/h3-5,7,10H,6,8-9H2,1-2H3,(H,19,23)
• InChIKey: CRLSUMJXJYUVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.854599
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1672492
• LogD (pH = 7.4): 2.1672356
• Log P: 2.1672494
• Molar Refractivity: 94.9217 cm^3
• Polarizability: 35.924038 Å^3
• Polar Surface Area: 121.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.49
• LOG S: -2.44
• Polar Surface Area: 121.74 Å^2
• Rotatable Bonds: 7