[2-(Azepan-1-yl)-2-oxoethyl] 4-butoxybenzoate
Basic information
- CAS
733027-37-7- Standard SMILES
CCCCOc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1- InChIKey
TVSKEMFIHSWOCI-UHFFFAOYSA-N- Molecular formula
- C19H27NO4
- Average molar mass
- 333.4 g/mol
- Monoisotopic mass
- 333.19400834
Names & identifiers
- Preferred name
- [2-(Azepan-1-yl)-2-oxoethyl] 4-butoxybenzoate
- IUPAC
- [2-(azepan-1-yl)-2-oxoethyl] 4-butoxybenzoate
Names & synonyms
[2-(azepan-1-yl)-2-oxoethyl] 4-butoxybenzoateMLS002249475CHEMBL1698705DTXSID301328935HMS3092P19AKOS033655572733027-37-7SMR0013169062-(azepan-1-yl)-2-oxoethyl 4-butoxybenzoateAB00718092-01Z19026727
Database identifiers
- CAS
733027-37-7- PubChem CID
- 2434962
- DTXSID
DTXSID301328935- ChEMBL
CHEMBL1698705
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 383
Experimental & physicochemical properties
Solubility8.4 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…