2H-1,3-Diazepin-2-one, 1,3-bis(2-ethoxyethyl)hexahydro-5,6-dihydroxy-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
Basic information
- CAS
153182-63-9- Standard SMILES
CCOCCN1C(=O)N(CCOCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1- InChIKey
MPOLZPRZMBTQLP-XPGKHFPBSA-N- Molecular formula
- C27H38N2O5
- Average molar mass
- 470.6 g/mol
- Monoisotopic mass
- 470.27807232
Names & identifiers
- Preferred name
- 2H-1,3-Diazepin-2-one, 1,3-bis(2-ethoxyethyl)hexahydro-5,6-dihydroxy-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
- IUPAC
- (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one
- English name
- (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-di azepan-2-one
- Molecular formula
- C27H38N2O5
- Molecular weight
- 470.6
Names & synonyms
153182-63-9(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one2H-1,3-Diazepin-2-one, 1,3-bis(2-ethoxyethyl)hexahydro-5,6-dihydroxy-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-CHEMBL87690Cyclic Urea 15BDBM9310DTXSID00165264(4R,5S,6S,7R)-4,7-DIBENZYL-1,3-BIS(2-ETHOXYETHYL)-5,6-DIHYDROXY-1,3-DI AZEPAN-2-ONE
Database identifiers
- CAS
153182-63-9- PubChem CID
- 463328
- DTXSID
DTXSID00165264- ChEMBL
CHEMBL87690- Nikkaji
- J775.019F
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 12
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 531
Physicochemical properties
- Boiling point
- 621.1 · 621.1±55.0 °C(Predicted)
- Density
- 1.155 · 1.155±0.06 g/cm3(Predicted)
- pka
- 14.1 · 14.10±0.70(Predicted)
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Compound notes
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