3-(4-methoxyphenyl)-1,4-benzoxazepin-5(4H)-one
Basic information
- CAS
866019-32-1- Standard SMILES
COc1ccc(C2=COc3ccccc3C(=O)N2)cc1- InChIKey
GXNXBPRXDFRGQF-UHFFFAOYSA-N- Molecular formula
- C16H13NO3
- Average molar mass
- 267.28 g/mol
- Monoisotopic mass
- 267.08954328
Names & identifiers
- Preferred name
- 3-(4-methoxyphenyl)-1,4-benzoxazepin-5(4H)-one
- IUPAC
- 3-(4-methoxyphenyl)-4H-1,4-benzoxazepin-5-one
Names & synonyms
3-(4-methoxyphenyl)-1,4-benzoxazepin-5(4H)-one866019-32-13-(4-methoxyphenyl)-4H-1,4-benzoxazepin-5-oneMLS000763895SCHEMBL854614CHEMBL1304903DTXSID201325619HMS2735O09AKOS015992863SMR0003365124W-08653-(4-methoxyphenyl)-4,5-dihydro-1,4-benzoxazepin-5-one
Database identifiers
- CAS
866019-32-1- PubChem CID
- 1478096
- DTXSID
DTXSID201325619- ChEMBL
CHEMBL1304903
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 385
Experimental & physicochemical properties
Solubility11.4 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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