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

• ChemBase ID: 605089
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-12-16(11-20-7-9-21(10-8-20)13(2)22)19-17(23-12)14-3-5-15(18)6-4-14/h3-6H,7-11H2,1-2H3
• InChIKey: XPFFMPUVEAKTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.253281
• LogD (pH = 7.4): 1.8249958
• Log P: 1.840396
• Molar Refractivity: 100.1653 cm^3
• Polarizability: 35.117752 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -1.91
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3