5-[5-(cyclohex-3-en-1-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 751618
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(nc(on1)C1CC=CCC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CCC=CC1)CCNC2
• InChI: InChI=1S/C17H20N4O/c1-11-15(14-7-8-18-9-13(14)10-19-11)16-20-17(22-21-16)12-5-3-2-4-6-12/h2-3,10,12,18H,4-9H2,1H3
• InChIKey: SPGZNTQLNMQCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(cyclohex-3-en-1-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 4-[5-(cyclohex-3-en-1-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 5-[5-(3-cyclohexen-1-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54936904
• LogD (pH = 7.4): 1.0105724
• Log P: 2.5573287
• Molar Refractivity: 97.8369 cm^3
• Polarizability: 32.822964 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -1.85
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2