3-{2-amino-2-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propoxy}-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 10990
• Molecular Formular: C10H15N5O4
• Molecular Mass: 269.2572
• Monoisotopic Mass: 269.11240399
• SMILES: c1(c(non1)OCC(COc1c(non1)C)(N)C)C
• Canonical SMILES: CC(COc1nonc1C)(COc1nonc1C)N
• InChI: InChI=1S/C10H15N5O4/c1-6-8(14-18-12-6)16-4-10(3,11)5-17-9-7(2)13-19-15-9/h4-5,11H2,1-3H3
• InChIKey: QSXBZWDAFWGCEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-amino-2-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propoxy}-4-methyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-{2-amino-2-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propoxy}-4-methyl-1,2,5-oxadiazole
• Synonyms: 1-Methyl-2-(4-methylfurazan-3-yloxy)-1-(4-methyl-furazan-3-yloxymethyl)ethylamine

Database IDs

• MDL Number: MFCD00747781
• PubChem SID: 160974297
• PubChem CID: 768536

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.2911997
• LogD (pH = 7.4): -2.0328157
• Log P: -0.36766997
• Molar Refractivity: 65.8828 cm^3
• Polarizability: 24.171743 Å^3
• Polar Surface Area: 122.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false