ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(oxolan-3-ylmethyl)amine

• ChemBase ID: 560365
• Molecular Formular: C14H25N3O2
• Molecular Mass: 267.3672
• Monoisotopic Mass: 267.19467706
• SMILES: n1c(noc1CC(C)C)CN(CC1COCC1)CC
• Canonical SMILES: CCN(Cc1noc(n1)CC(C)C)CC1COCC1
• InChI: InChI=1S/C14H25N3O2/c1-4-17(8-12-5-6-18-10-12)9-13-15-14(19-16-13)7-11(2)3/h11-12H,4-10H2,1-3H3
• InChIKey: GCFOYJARZUDHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(oxolan-3-ylmethyl)amine
• IUPAC Traditional name: ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(oxolan-3-ylmethyl)amine
• Synonyms: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(tetrahydrofuran-3-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6781745
• LogD (pH = 7.4): 1.9777366
• Log P: 2.0985198
• Molar Refractivity: 76.287 cm^3
• Polarizability: 28.954342 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -1.34
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 7