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

• ChemBase ID: 463212
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: c1(nc(on1)C1COCC1)c1c2c(CN(S(=O)(=O)CC)CC2)cnc1C
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C1COCC1)C
• InChI: InChI=1S/C17H22N4O4S/c1-3-26(22,23)21-6-4-14-13(9-21)8-18-11(2)15(14)16-19-17(25-20-16)12-5-7-24-10-12/h8,12H,3-7,9-10H2,1-2H3
• InChIKey: ZUNFRZGCVIDQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-6-methyl-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 2-(ethanesulfonyl)-6-methyl-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 2-(ethylsulfonyl)-6-methyl-5-[5-(tetrahydro-3-furanyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7002361
• LogD (pH = 7.4): 0.7230784
• Log P: 0.72337806
• Molar Refractivity: 107.5531 cm^3
• Polarizability: 37.699886 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.35
• LOG S: -2.97
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 3