3-(1-benzofuran-2-yl)-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine
Basic information
- CAS
603067-06-7- Standard SMILES
C1=C2C(c3cc4ccccc4o3)=NOC2NCCC1- InChIKey
JNPYVXXNWQQPBY-UHFFFAOYSA-N- Molecular formula
- C15H14N2O2
- Average molar mass
- 254.28 g/mol
Names & identifiers
- Preferred name
- 3-(1-benzofuran-2-yl)-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine
- IUPAC
- 3-(1-benzofuran-2-yl)-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine
- English name
- 5H-Isoxazolo[5,4-b]azepine,3-(2-benzofuranyl)-6,7,8,8a-tetrahydro-(9CI)
- Molecular formula
- C15H14N2O2
- Molecular weight
- 254.28
Names & synonyms
603067-06-73-(1-benzo[b]furan-2-yl)-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine5H-Isoxazolo[5,4-b]azepine, 3-(2-benzofuranyl)-6,7,8,8a-tetrahydro-5H-Isoxazolo[5,4-b]azepine,3-(2-benzofuranyl)-6,7,8,8a-tetrahydro-(9CI)
Database identifiers
- CAS
603067-06-7
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 46.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 418
Physicochemical properties
- Boiling point
- 422.5 · 422.5±55.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 7.5 · 7.50±0.40(Predicted)
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Compound notes
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