Basic information
- CAS
502595-79-1- Standard SMILES
O=C(COC(=O)c1ccc2c(c1)OCCO2)NCCc1ccccc1- InChIKey
RRWHQPHUNIVKCP-UHFFFAOYSA-N- Molecular formula
- C19H19NO5
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.12632271
Names & identifiers
- Preferred name
- [2-Oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
- IUPAC
- [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
Names & synonyms
MLS002249641CHEMBL1731037DTXSID001331498HMS3062N04AKOS002490546[2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate502595-79-1SMR001317068Z189226652-Oxo-2-[(2-phenylethyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
Database identifiers
- CAS
502595-79-1- PubChem CID
- 2356972
- DTXSID
DTXSID001331498- ChEMBL
CHEMBL1731037
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 73.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 449
Experimental & physicochemical properties
Solubility11.7 [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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