1,2-dimethyl-4-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine

• ChemBase ID: 476016
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-13-10-20(9-8-19(13)2)17(21)15-11-23-16(18-15)12-22-14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3
• InChIKey: YRZUSWOZOMPIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21719272
• LogD (pH = 7.4): 1.412158
• Log P: 1.5026429
• Molar Refractivity: 86.1389 cm^3
• Polarizability: 33.121544 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -1.15
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4