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

• ChemBase ID: 503789
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(nc(c2cocc2)on1)c1c2c(CN(C(=O)C3CCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1cocc1)C)C1CCC1
• InChI: InChI=1S/C20H20N4O3/c1-12-17(18-22-19(27-23-18)14-6-8-26-11-14)16-5-7-24(10-15(16)9-21-12)20(25)13-3-2-4-13/h6,8-9,11,13H,2-5,7,10H2,1H3
• InChIKey: STKMSLZHZGVCIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.7593272
• Log P: 2.7596295
• Molar Refractivity: 120.2585 cm^3
• Polarizability: 38.233154 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7362912

供应商提供(Chembridge)

• Log P: 1.07
• LOG S: -2.77
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0