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

• ChemBase ID: 696594
• Molecular Formular: C17H20FN3O3
• Molecular Mass: 333.3574032
• Monoisotopic Mass: 333.14886974
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O3/c1-2-13-9-21(7-6-19-13)17(22)15-10-24-16(20-15)11-23-14-5-3-4-12(18)8-14/h3-5,8,10,13,19H,2,6-7,9,11H2,1H3
• InChIKey: NMSOXPPTVMMADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67503613
• LogD (pH = 7.4): 1.0589725
• Log P: 1.7848192
• Molar Refractivity: 85.5846 cm^3
• Polarizability: 32.84202 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -3.1
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5