{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase ID: 535550
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(nc(on1)CNCCC1=CC[C@@H]2C([C@H]1C2)(C)C)c1occc1
• Canonical SMILES: CC1(C)[C@H]2CC=C([C@@H]1C2)CCNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H23N3O2/c1-18(2)13-6-5-12(14(18)10-13)7-8-19-11-16-20-17(21-23-16)15-4-3-9-22-15/h3-5,9,13-14,19H,6-8,10-11H2,1-2H3/t13-,14-/m0/s1
• InChIKey: ZTJXFQGNPZXTMW-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC Traditional name: {2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• Synonyms: 2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]-N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1756759
• LogD (pH = 7.4): 2.85195
• Log P: 3.27905
• Molar Refractivity: 100.0418 cm^3
• Polarizability: 34.522285 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.83
• LOG S: -3.75
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 6