(2R,6S)-2,6-dimethyl-4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholine

• ChemBase ID: 780563
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H22N2O4S/c1-12-9-20(10-13(2)23-12)18(21)15-8-14(24-19-15)11-22-16-6-4-5-7-17(16)25-3/h4-8,12-13H,9-11H2,1-3H3/t12-,13+
• InChIKey: WEUVQEQKFZMKOF-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-2,6-dimethyl-4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholine
• IUPAC Traditional name: (2R,6S)-2,6-dimethyl-4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholine
• Synonyms: (2R*,6S*)-2,6-dimethyl-4-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7513037
• LogD (pH = 7.4): 2.7513037
• Log P: 2.7513037
• Molar Refractivity: 97.6241 cm^3
• Polarizability: 37.20193 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.19
• LOG S: -4.4
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4