6-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase ID: 401216
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: c1(=O)n(ccc2c1cccn2)CC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C14H15N3O2S/c18-13(16-6-8-20-9-7-16)10-17-5-3-12-11(14(17)19)2-1-4-15-12/h1-5H,6-10H2
• InChIKey: GTZQERRBPULHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 6-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-1,6-naphthyridin-5-one
• Synonyms: 6-(2-oxo-2-thiomorpholin-4-ylethyl)-1,6-naphthyridin-5(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.278114
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.040483247
• LogD (pH = 7.4): 0.043408632
• Log P: 0.043446068
• Molar Refractivity: 78.7888 cm^3
• Polarizability: 29.665682 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.52
• LOG S: -1.75
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2