3-[(2-chlorophenyl)methyl]-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 860904
• Molecular Formular: C21H23ClN2O5
• Molecular Mass: 418.87072
• Monoisotopic Mass: 418.12954953
• SMILES: C1(ON=C(C1)Cc1c(Cl)cccc1)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)C1ON=C(C1)Cc1ccccc1Cl)O
• InChI: InChI=1S/C21H23ClN2O5/c1-27-17-6-4-7-18(11-17)28-13-16(25)12-23-21(26)20-10-15(24-29-20)9-14-5-2-3-8-19(14)22/h2-8,11,16,20,25H,9-10,12-13H2,1H3,(H,23,26)
• InChIKey: RAEXGYXSTPFITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)methyl]-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-[(2-chlorophenyl)methyl]-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-(2-chlorobenzyl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.014273
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8319542
• LogD (pH = 7.4): 2.8331468
• Log P: 2.833163
• Molar Refractivity: 107.6925 cm^3
• Polarizability: 42.287674 Å^3
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.07
• LOG S: -3.82
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 8