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

• ChemBase ID: 286058
• Molecular Formular: C7H13N3O2
• Molecular Mass: 171.19702
• Monoisotopic Mass: 171.10077667
• SMILES: n1c(noc1CNC)C(OC)C
• Canonical SMILES: CNCc1onc(n1)C(OC)C
• InChI: InChI=1S/C7H13N3O2/c1-5(11-3)7-9-6(4-8-2)12-10-7/h5,8H,4H2,1-3H3
• InChIKey: RWVLOKYUUAAUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602696
• PubChem SID: 180671589
• PubChem CID: 72110932

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2578003
• LogD (pH = 7.4): 0.13284883
• Log P: 0.29097337
• Molar Refractivity: 44.8208 cm^3
• Polarizability: 16.915981 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.031

Product Information

• Purity: 95%