ethyl 2-{1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}acetate

• ChemBase ID: 653306
• Molecular Formular: C20H22F2N2O5
• Molecular Mass: 408.3958864
• Monoisotopic Mass: 408.14967825
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C20H22F2N2O5/c1-2-27-18(25)10-13-6-3-4-9-24(13)20(26)17-11-14(29-23-17)12-28-19-15(21)7-5-8-16(19)22/h5,7-8,11,13H,2-4,6,9-10,12H2,1H3
• InChIKey: REKKQISBDBAYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}acetate
• Synonyms: ethyl [1-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-2-piperidinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.921672
• LogD (pH = 7.4): 2.921672
• Log P: 2.921672
• Molar Refractivity: 99.4998 cm^3
• Polarizability: 37.450687 Å^3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.05
• LOG S: -4.85
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 6