3-[(3-chlorophenyl)methyl]-N-[2-(furan-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 555967
• Molecular Formular: C17H17ClN2O3
• Molecular Mass: 332.78148
• Monoisotopic Mass: 332.09277009
• SMILES: C1(ON=C(C1)Cc1cc(Cl)ccc1)C(=O)NCCc1occc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc(c1)Cl)NCCc1ccco1
• InChI: InChI=1S/C17H17ClN2O3/c18-13-4-1-3-12(9-13)10-14-11-16(23-20-14)17(21)19-7-6-15-5-2-8-22-15/h1-5,8-9,16H,6-7,10-11H2,(H,19,21)
• InChIKey: UALYFJANWDQQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)methyl]-N-[2-(furan-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-[(3-chlorophenyl)methyl]-N-[2-(furan-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-(3-chlorobenzyl)-N-[2-(2-furyl)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.926415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8207734
• LogD (pH = 7.4): 2.8217862
• Log P: 2.821799
• Molar Refractivity: 86.5835 cm^3
• Polarizability: 33.477753 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.85
• LOG S: -3.98
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6