1-{4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 414665
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(nc(c2cc(sc2)C(=O)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1csc(c1)C(=O)C)CCNC2
• InChI: InChI=1S/C17H16N4O2S/c1-9-15(13-3-4-18-6-12(13)7-19-9)16-20-17(23-21-16)11-5-14(10(2)22)24-8-11/h5,7-8,18H,3-4,6H2,1-2H3
• InChIKey: GFWJVWCJVHEHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}ethanone
• Synonyms: 1-{4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2-thienyl}ethanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.19
• LOG S: -1.69
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -1.0006447
• LogD (pH = 7.4): 0.559637
• Log P: 2.1057012
• Molar Refractivity: 113.4717 cm^3
• Polarizability: 35.540157 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.762822
• H Acceptors: 5
• H Donor: 1