N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase ID: 363935
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1c(onc1COC)c1cnc(NCCC2=CCCCC2)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NCCC1=CCCCC1
• InChI: InChI=1S/C17H22N4O2/c1-22-12-16-20-17(23-21-16)14-7-8-15(19-11-14)18-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,18,19)
• InChIKey: MJZMZOWGUAFUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9429083
• LogD (pH = 7.4): 3.0645874
• Log P: 3.0663948
• Molar Refractivity: 102.4769 cm^3
• Polarizability: 34.094578 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -4.63
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6