2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide

• ChemBase ID: 128827
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: O=C(N)CN1c2c(OCC1=O)cccc2
• Canonical SMILES: NC(=O)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C10H10N2O3/c11-9(13)5-12-7-3-1-2-4-8(7)15-6-10(12)14/h1-4H,5-6H2,(H2,11,13)
• InChIKey: ZHDATZMWGSUDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide
• IUPAC Traditional name: paraxazone
• Synonyms: Paraxazone

Database IDs

• CAS Number: 26513-79-1
• PubChem SID: 162223131
• PubChem CID: 3047812
• Chemspider ID: 2310126
• Unique Ingredient Identifier: 2H6ON8WA7L
• Wikipedia Title: Paraxazone

CALCULATED PROPERTIES

• Acid pKa: 15.36706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7102793
• LogD (pH = 7.4): -0.7102793
• Log P: -0.7102793
• Molar Refractivity: 51.8478 cm^3
• Polarizability: 20.101633 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled