3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 859827
• Molecular Formular: C20H19ClN2O4
• Molecular Mass: 386.82886
• Monoisotopic Mass: 386.10333478
• SMILES: C1(ON=C(C1)Cc1cc2c(OCO2)cc1)C(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C20H19ClN2O4/c21-15-3-1-2-13(8-15)6-7-22-20(24)19-11-16(23-27-19)9-14-4-5-17-18(10-14)26-12-25-17/h1-5,8,10,19H,6-7,9,11-12H2,(H,22,24)
• InChIKey: QAEMBCOQEXQISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.972235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6122615
• LogD (pH = 7.4): 3.6134717
• Log P: 3.6134875
• Molar Refractivity: 99.8491 cm^3
• Polarizability: 39.076855 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.24
• LOG S: -4.3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 6