1-ethyl-7-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,4-dihydro-1,8-naphthyridin-4-one

• ChemBase ID: 382692
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(c2nc(no2)C2COCC2)c(=O)c2c(n(c1)CC)nc(cc2)C
• Canonical SMILES: CCn1cc(c2onc(n2)C2COCC2)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C17H18N4O3/c1-3-21-8-13(14(22)12-5-4-10(2)18-16(12)21)17-19-15(20-24-17)11-6-7-23-9-11/h4-5,8,11H,3,6-7,9H2,1-2H3
• InChIKey: BYKJWTOUHXDYOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-7-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,4-dihydro-1,8-naphthyridin-4-one
• IUPAC Traditional name: 1-ethyl-7-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,8-naphthyridin-4-one
• Synonyms: 1-ethyl-7-methyl-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1,8-naphthyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1864815
• LogD (pH = 7.4): 2.2526379
• Log P: 2.253551
• Molar Refractivity: 89.9157 cm^3
• Polarizability: 32.70535 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.12
• LOG S: -2.54
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 3