3-ethyl-1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine

• ChemBase ID: 584041
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1coc(n1)COc1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O4/c1-3-13-10-21(8-7-19-13)18(22)16-11-25-17(20-16)12-24-15-6-4-5-14(9-15)23-2/h4-6,9,11,13,19H,3,7-8,10,12H2,1-2H3
• InChIKey: HLPNXPGYMXPTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine
• IUPAC Traditional name: 3-ethyl-1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine
• Synonyms: 3-ethyl-1-({2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9754093
• LogD (pH = 7.4): 0.7585993
• Log P: 1.484446
• Molar Refractivity: 91.8314 cm^3
• Polarizability: 35.658276 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.12
• LOG S: -2.93
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 6