6-[2-(benzenesulfonyl)ethyl]-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase ID: 419852
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: S(=O)(=O)(CCn1c(=O)c2c(cc1)nccc2)c1ccccc1
• Canonical SMILES: O=c1n(ccc2c1cccn2)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H14N2O3S/c19-16-14-7-4-9-17-15(14)8-10-18(16)11-12-22(20,21)13-5-2-1-3-6-13/h1-10H,11-12H2
• InChIKey: RXOBFJZMINECAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(benzenesulfonyl)ethyl]-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 6-[2-(benzenesulfonyl)ethyl]-1,6-naphthyridin-5-one
• Synonyms: 6-[2-(phenylsulfonyl)ethyl]-1,6-naphthyridin-5(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.047176
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.355116
• LogD (pH = 7.4): 1.3580753
• Log P: 1.358113
• Molar Refractivity: 83.3245 cm^3
• Polarizability: 32.47747 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.3
• LOG S: -2.6
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 4