3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase ID: 365470
• Molecular Formular: C21H16N4O5
• Molecular Mass: 404.37554
• Monoisotopic Mass: 404.11206963
• SMILES: c1(cc(no1)Cc1cc2c(OCO2)cc1)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)Cc1ccc2c(c1)OCO2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H16N4O5/c26-20(22-11-19-23-24-21(29-19)14-4-2-1-3-5-14)18-10-15(25-30-18)8-13-6-7-16-17(9-13)28-12-27-16/h1-7,9-10H,8,11-12H2,(H,22,26)
• InChIKey: MQYLQUYYFKEDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.089845
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7249004
• LogD (pH = 7.4): 1.7248231
• Log P: 1.7249017
• Molar Refractivity: 116.3997 cm^3
• Polarizability: 39.865513 Å^3
• Polar Surface Area: 112.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.42
• LOG S: -5.0
• Polar Surface Area: 112.51 Å^2
• Rotatable Bonds: 6