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

• ChemBase ID: 467272
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1c(onc1CCOC)c1cnc(NCCC2=CCCCC2)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)NCCC1=CCCCC1
• InChI: InChI=1S/C18H24N4O2/c1-23-12-10-17-21-18(24-22-17)15-7-8-16(20-13-15)19-11-9-14-5-3-2-4-6-14/h5,7-8,13H,2-4,6,9-12H2,1H3,(H,19,20)
• InChIKey: TXTLYRUJKXSHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1331751
• LogD (pH = 7.4): 3.255359
• Log P: 3.2571752
• Molar Refractivity: 107.1763 cm^3
• Polarizability: 35.85735 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -5.08
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 7