N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thiolan-3-amine

• ChemBase ID: 492846
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: n1c(noc1CCNC1CCSC1)c1cnccc1
• Canonical SMILES: C1SCC(C1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C13H16N4OS/c1-2-10(8-14-5-1)13-16-12(18-17-13)3-6-15-11-4-7-19-9-11/h1-2,5,8,11,15H,3-4,6-7,9H2
• InChIKey: LBIZWTNUXFCZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thiolan-3-amine
• IUPAC Traditional name: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thiolan-3-amine
• Synonyms: N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]tetrahydrothiophen-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8021741
• LogD (pH = 7.4): -0.35352892
• Log P: 1.3876591
• Molar Refractivity: 86.9444 cm^3
• Polarizability: 29.651691 Å^3
• Polar Surface Area: 63.84 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: 0.17
• LOG S: -0.36
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5