(cyclohex-3-en-1-ylmethyl)(methyl){[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase ID: 841973
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: n1c(noc1CN(CC1CC=CCC1)C)C(C)C
• Canonical SMILES: CN(Cc1onc(n1)C(C)C)CC1CCC=CC1
• InChI: InChI=1S/C14H23N3O/c1-11(2)14-15-13(18-16-14)10-17(3)9-12-7-5-4-6-8-12/h4-5,11-12H,6-10H2,1-3H3
• InChIKey: FESSOCNSLJVUSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohex-3-en-1-ylmethyl)(methyl){[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC Traditional name: (cyclohex-3-en-1-ylmethyl)[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• Synonyms: (cyclohex-3-en-1-ylmethyl)[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -2.44
• Polar Surface Area: 42.16 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1790428
• LogD (pH = 7.4): 2.8703344
• Log P: 3.3053732
• Molar Refractivity: 75.2312 cm^3
• Polarizability: 28.007578 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5