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

• ChemBase ID: 470772
• Molecular Formular: C22H19N3O5
• Molecular Mass: 405.40336
• Monoisotopic Mass: 405.13247072
• SMILES: C1(ON=C(C1)Cc1cc2c(OCO2)cc1)C(=O)NCc1noc(c1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C22H19N3O5/c26-22(23-12-17-11-19(29-25-17)15-4-2-1-3-5-15)21-10-16(24-30-21)8-14-6-7-18-20(9-14)28-13-27-18/h1-7,9,11,21H,8,10,12-13H2,(H,23,26)
• InChIKey: REJJCEZMSGMONR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.457207
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7328823
• LogD (pH = 7.4): 2.7340076
• Log P: 2.7340252
• Molar Refractivity: 106.2228 cm^3
• Polarizability: 42.278625 Å^3
• Polar Surface Area: 95.18 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: 3.28
• LOG S: -3.94
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 6