(2S,5R)-1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-dimethylpiperazine

• ChemBase ID: 520608
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1C[C@H](NC[C@@H]1C)C
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)Cc1nc(oc1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H22ClN3O/c1-11-9-21(12(2)8-19-11)10-16-13(3)22-17(20-16)14-5-4-6-15(18)7-14/h4-7,11-12,19H,8-10H2,1-3H3/t11-,12+/m1/s1
• InChIKey: ZMZNQFTXWCOGBR-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R)-1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-dimethylpiperazine
• IUPAC Traditional name: (2S,5R)-1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-dimethylpiperazine
• Synonyms: (2S,5R)-1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.122495286
• LogD (pH = 7.4): 1.0450109
• Log P: 3.0636039
• Molar Refractivity: 99.437 cm^3
• Polarizability: 35.42373 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -3.72
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 3