4-[2-(benzenesulfonyl)ethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 521855
• Molecular Formular: C15H14N2O4S
• Molecular Mass: 318.34766
• Monoisotopic Mass: 318.06742794
• SMILES: N1(c2c(OCC1=O)cccn2)CCS(=O)(=O)c1ccccc1
• Canonical SMILES: O=C1COc2c(N1CCS(=O)(=O)c1ccccc1)nccc2
• InChI: InChI=1S/C15H14N2O4S/c18-14-11-21-13-7-4-8-16-15(13)17(14)9-10-22(19,20)12-5-2-1-3-6-12/h1-8H,9-11H2
• InChIKey: BOUDEXIMGNFMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(benzenesulfonyl)ethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-[2-(benzenesulfonyl)ethyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-[2-(phenylsulfonyl)ethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.023357
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7893794
• LogD (pH = 7.4): 0.7896799
• Log P: 0.78968376
• Molar Refractivity: 79.6936 cm^3
• Polarizability: 31.723282 Å^3
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.45
• LOG S: -1.91
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 4