1-(2-chlorophenyl)-4-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazine

• ChemBase ID: 360543
• Molecular Formular: C22H24ClN3O3
• Molecular Mass: 413.89726
• Monoisotopic Mass: 413.15061932
• SMILES: C1(C(=O)N2CCN(c3c(Cl)cccc3)CC2)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C22H24ClN3O3/c1-28-18-6-4-5-16(14-18)13-17-15-21(29-24-17)22(27)26-11-9-25(10-12-26)20-8-3-2-7-19(20)23/h2-8,14,21H,9-13,15H2,1H3
• InChIKey: LQDYCMNVFAWIBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazine
• IUPAC Traditional name: 1-(2-chlorophenyl)-4-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazine
• Synonyms: 1-(2-chlorophenyl)-4-{[3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359511
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7791524
• LogD (pH = 7.4): 3.7813363
• Log P: 3.7813642
• Molar Refractivity: 112.6231 cm^3
• Polarizability: 43.20728 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.36
• LOG S: -4.0
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4