[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase ID: 825448
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: c1(nc(on1)CNCC1ON=C(C1)CC)c1occc1
• Canonical SMILES: CCC1=NOC(C1)CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C13H16N4O3/c1-2-9-6-10(19-16-9)7-14-8-12-15-13(17-20-12)11-4-3-5-18-11/h3-5,10,14H,2,6-8H2,1H3
• InChIKey: DOACXGOGFTWEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC Traditional name: [(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• Synonyms: 1-(3-ethyl-4,5-dihydroisoxazol-5-yl)-N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0112078
• LogD (pH = 7.4): 2.0498347
• Log P: 2.1089022
• Molar Refractivity: 82.0183 cm^3
• Polarizability: 27.75406 Å^3
• Polar Surface Area: 85.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.12
• LOG S: -2.17
• Polar Surface Area: 85.68 Å^2
• Rotatable Bonds: 6