N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-dithiepan-6-amine

• ChemBase ID: 840128
• Molecular Formular: C10H17N3O2S2
• Molecular Mass: 275.39088
• Monoisotopic Mass: 275.0762188
• SMILES: n1c(noc1COC)CNC1CSCCSC1
• Canonical SMILES: COCc1onc(n1)CNC1CSCCSC1
• InChI: InChI=1S/C10H17N3O2S2/c1-14-5-10-12-9(13-15-10)4-11-8-6-16-2-3-17-7-8/h8,11H,2-7H2,1H3
• InChIKey: FVINQNWCSOUFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-dithiepan-6-amine
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-dithiepan-6-amine
• Synonyms: 1,4-dithiepan-6-yl{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45795768
• LogD (pH = 7.4): 0.5668993
• Log P: 0.62382036
• Molar Refractivity: 72.6863 cm^3
• Polarizability: 27.823816 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: 0.03
• LOG S: -0.23
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 5