ethyl 2-(4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholin-3-yl)acetate

• ChemBase ID: 761133
• Molecular Formular: C20H24N2O6S
• Molecular Mass: 420.47936
• Monoisotopic Mass: 420.1355075
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C20H24N2O6S/c1-3-26-19(23)10-14-12-25-9-8-22(14)20(24)16-11-15(28-21-16)13-27-17-6-4-5-7-18(17)29-2/h4-7,11,14H,3,8-10,12-13H2,1-2H3
• InChIKey: GZYXOZILIXBLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholin-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholin-3-yl)acetate
• Synonyms: ethyl {4-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]-3-morpholinyl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1956189
• LogD (pH = 7.4): 2.1956189
• Log P: 2.1956189
• Molar Refractivity: 108.7584 cm^3
• Polarizability: 41.70999 Å^3
• Polar Surface Area: 91.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.14
• LOG S: -3.66
• Polar Surface Area: 91.1 Å^2
• Rotatable Bonds: 6