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

• ChemBase ID: 678904
• Molecular Formular: C9H15N3O2S
• Molecular Mass: 229.2993
• Monoisotopic Mass: 229.08849774
• SMILES: n1c(noc1COC)CNC1CCSC1
• Canonical SMILES: COCc1onc(n1)CNC1CSCC1
• InChI: InChI=1S/C9H15N3O2S/c1-13-5-9-11-8(12-14-9)4-10-7-2-3-15-6-7/h7,10H,2-6H2,1H3
• InChIKey: NQFWZPMPDFXMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.908546
• LogD (pH = 7.4): 0.27085415
• Log P: 0.35773644
• Molar Refractivity: 60.0686 cm^3
• Polarizability: 22.926186 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: -0.69
• LOG S: 0.64
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 5