(2S)-4-methyl-1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-2-phenylpiperazine

• ChemBase ID: 762572
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(C(=O)N2[C@H](CN(CC2)C)c2ccccc2)nc(oc1)COc1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-24-12-13-25(20(14-24)17-8-4-2-5-9-17)22(26)19-15-28-21(23-19)16-27-18-10-6-3-7-11-18/h2-11,15,20H,12-14,16H2,1H3/t20-/m1/s1
• InChIKey: OWXHIIIWXGALRZ-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-2-phenylpiperazine
• IUPAC Traditional name: (2S)-4-methyl-1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-2-phenylpiperazine
• Synonyms: (2S)-4-methyl-1-{[2-(phenoxymethyl)-1,3-oxazol-4-yl]carbonyl}-2-phenylpiperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 3.09
• LOG S: -2.83

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7700013
• LogD (pH = 7.4): 2.8109183
• Log P: 2.870308
• Molar Refractivity: 106.0029 cm^3
• Polarizability: 40.854263 Å^3
• Polar Surface Area: 58.81 Å^2