1-[4-(4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 864035
• Molecular Formular: C23H24ClN3O2
• Molecular Mass: 409.90856
• Monoisotopic Mass: 409.1557047
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C23H24ClN3O2/c1-16(28)18-5-9-21(10-6-18)27-13-11-26(12-14-27)15-22-17(2)29-23(25-22)19-3-7-20(24)8-4-19/h3-10H,11-15H2,1-2H3
• InChIKey: PTFFWMGTQVZPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethanone
• Synonyms: 1-[4-(4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.563435
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3178525
• LogD (pH = 7.4): 4.0380373
• Log P: 4.062269
• Molar Refractivity: 126.7954 cm^3
• Polarizability: 44.683647 Å^3
• Polar Surface Area: 49.58 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: 3.79
• LOG S: -4.79
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5