(3S)-3-ethyl-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)morpholine

• ChemBase ID: 695339
• Molecular Formular: C11H19N3O2S
• Molecular Mass: 257.35246
• Monoisotopic Mass: 257.11979786
• SMILES: n1c(onc1CSC)CN1[C@H](COCC1)CC
• Canonical SMILES: CSCc1noc(n1)CN1CCOC[C@@H]1CC
• InChI: InChI=1S/C11H19N3O2S/c1-3-9-7-15-5-4-14(9)6-11-12-10(8-17-2)13-16-11/h9H,3-8H2,1-2H3/t9-/m0/s1
• InChIKey: GIZDKUSHEYUABQ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-ethyl-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)morpholine
• IUPAC Traditional name: (3S)-3-ethyl-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)morpholine
• Synonyms: (3S)-3-ethyl-4-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4351236
• LogD (pH = 7.4): 1.5649071
• Log P: 1.56684
• Molar Refractivity: 69.6657 cm^3
• Polarizability: 26.590971 Å^3
• Polar Surface Area: 51.39 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: 1.37
• LOG S: -1.24
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5