2-(furan-2-yl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate

• ChemBase ID: 191091
• Molecular Formular: C14H9NO5
• Molecular Mass: 271.22496
• Monoisotopic Mass: 271.04807239
• SMILES: c1(nc2c(c(=O)o1)cc(OC(=O)C)cc2)c1occc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c(=O)oc(n2)c1ccco1
• InChI: InChI=1S/C14H9NO5/c1-8(16)19-9-4-5-11-10(7-9)14(17)20-13(15-11)12-3-2-6-18-12/h2-7H,1H3
• InChIKey: YMSZOEWYXREGFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate
• IUPAC Traditional name: 2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl acetate

Database IDs

• PubChem SID: 164247001
• PubChem CID: 695621

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0242832
• LogD (pH = 7.4): 2.0242832
• Log P: 2.0242832
• Molar Refractivity: 69.6339 cm^3
• Polarizability: 25.689398 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds