methyl 4-[5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase ID: 657120
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: n1c(noc1CN1CCSCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCSCC1
• InChI: InChI=1S/C15H17N3O3S/c1-20-15(19)12-4-2-11(3-5-12)14-16-13(21-17-14)10-18-6-8-22-9-7-18/h2-5H,6-10H2,1H3
• InChIKey: DFANUFMJHQPAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC Traditional name: methyl 4-[5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
• Synonyms: methyl 4-[5-(4-thiomorpholinylmethyl)-1,2,4-oxadiazol-3-yl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5373232
• LogD (pH = 7.4): 2.5581925
• Log P: 2.6143653
• Molar Refractivity: 97.3403 cm^3
• Polarizability: 33.21741 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.05
• LOG S: -2.23
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4