Basic information
- Standard SMILES
O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(CCCOC2CCCCO2)CC1- InChIKey
ISHOPWYYBAOOMK-SOFGYWHQSA-N- Molecular formula
- C22H28Cl2N2O4
- Average molar mass
- 455.4 g/mol
- Monoisotopic mass
- 454.1426128
Names & identifiers
- Preferred name
- 1-[(E)-3-(3,4-Dichloro-phenyl)-acryloyl]-4-[3-(tetrahydro-pyran-2-yloxy)-propyl]-[1,4]diazepan-5-one
- IUPAC
- 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(oxan-2-yloxy)propyl]-1,4-diazepan-5-one
Names & synonyms
SCHEMBL2905049ISHOPWYYBAOOMK-SOFGYWHQSA-N1-[(E)-3-(3,4-Dichloro-phenyl)-acryloyl]-4-[3-(tetrahydro-pyran-2-yloxy)-propyl]-[1,4]diazepan-5-one
Database identifiers
- PubChem CID
- 68435254
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 59.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 604
Related reactions
2 records
Compound notes
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