4-(1,3-thiazol-2-ylmethyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 372657
• Molecular Formular: C11H9N3O2S
• Molecular Mass: 247.27306
• Monoisotopic Mass: 247.04154754
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1nccs1
• Canonical SMILES: O=C1COc2c(N1Cc1nccs1)nccc2
• InChI: InChI=1S/C11H9N3O2S/c15-10-7-16-8-2-1-3-13-11(8)14(10)6-9-12-4-5-17-9/h1-5H,6-7H2
• InChIKey: PXVMKZZBOLXKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45143676
• LogD (pH = 7.4): 0.45189166
• Log P: 0.45189747
• Molar Refractivity: 61.2456 cm^3
• Polarizability: 23.552399 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.76
• LOG S: -1.65
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2