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

• ChemBase ID: 392901
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(nc(c2cocc2)on1)c1c2c(CN(CC2)CCC(C)C)cnc1C
• Canonical SMILES: CC(CCN1CCc2c(C1)cnc(c2c1noc(n1)c1cocc1)C)C
• InChI: InChI=1S/C20H24N4O2/c1-13(2)4-7-24-8-5-17-16(11-24)10-21-14(3)18(17)19-22-20(26-23-19)15-6-9-25-12-15/h6,9-10,12-13H,4-5,7-8,11H2,1-3H3
• InChIKey: XSXTYUNINONEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(3-methylbutyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(3-methylbutyl)-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 5-[5-(3-furyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(3-methylbutyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.94175094
• LogD (pH = 7.4): 2.7283618
• Log P: 3.8822794
• Molar Refractivity: 122.4093 cm^3
• Polarizability: 39.189526 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.55
• LOG S: -3.79
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5