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

• ChemBase ID: 699979
• Molecular Formular: C18H24FN3O2
• Molecular Mass: 333.4004632
• Monoisotopic Mass: 333.18525524
• SMILES: c1(nc(c(o1)C)CN1C[C@H](NC[C@@H]1C)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1C[C@@H](C)NC[C@@H]1C
• InChI: InChI=1S/C18H24FN3O2/c1-11-9-22(12(2)8-20-11)10-17-13(3)24-18(21-17)15-6-5-14(23-4)7-16(15)19/h5-7,11-12,20H,8-10H2,1-4H3/t11-,12+/m1/s1
• InChIKey: WWSXESIGNSSVTN-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7369677
• LogD (pH = 7.4): 0.42807385
• Log P: 2.4445899
• Molar Refractivity: 101.3118 cm^3
• Polarizability: 35.737965 Å^3
• Polar Surface Area: 50.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -3.01
• Polar Surface Area: 50.53 Å^2
• Rotatable Bonds: 4