ethyl 2-{1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-amido]cyclohexyl}acetate

• ChemBase ID: 321026
• Molecular Formular: C21H24F2N2O5
• Molecular Mass: 422.4224664
• Monoisotopic Mass: 422.16532832
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC1(CC(=O)OCC)CCCCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C21H24F2N2O5/c1-2-28-18(26)12-21(9-4-3-5-10-21)24-20(27)17-11-14(30-25-17)13-29-19-15(22)7-6-8-16(19)23/h6-8,11H,2-5,9-10,12-13H2,1H3,(H,24,27)
• InChIKey: DCMSQGJLYXBTFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4219475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.510902
• LogD (pH = 7.4): 3.5108984
• Log P: 3.5109022
• Molar Refractivity: 103.6947 cm^3
• Polarizability: 39.26797 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.29
• LOG S: -6.09
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 7