N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}thian-4-amine

• ChemBase ID: 573388
• Molecular Formular: C10H17N3O2S
• Molecular Mass: 243.32588
• Monoisotopic Mass: 243.1041478
• SMILES: n1c(noc1COC)CNC1CCSCC1
• Canonical SMILES: COCc1onc(n1)CNC1CCSCC1
• InChI: InChI=1S/C10H17N3O2S/c1-14-7-10-12-9(13-15-10)6-11-8-2-4-16-5-3-8/h8,11H,2-7H2,1H3
• InChIKey: JZEULOWQBLKICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}thian-4-amine
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}thian-4-amine
• Synonyms: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1341169
• LogD (pH = 7.4): 0.35974342
• Log P: 0.5767315
• Molar Refractivity: 64.78 cm^3
• Polarizability: 24.756166 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.68
• LOG S: 0.61
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 5