N-(5-Benzyl-4-oxo-1,3-dioxan-5-yl)benzenecarboximidic acid
Basic information
- CAS
51127-28-7- Standard SMILES
O=C(N[C@]1(Cc2ccccc2)COCOC1=O)c1ccccc1- InChIKey
ODNGQHYAPVREAK-GOSISDBHSA-N- Molecular formula
- C18H17NO4
- Average molar mass
- 311.3 g/mol
- Monoisotopic mass
- 311.11575802
Names & identifiers
- Preferred name
- N-(5-Benzyl-4-oxo-1,3-dioxan-5-yl)benzenecarboximidic acid
- IUPAC
- N-[(5R)-5-benzyl-4-oxo-1,3-dioxan-5-yl]benzamide
- English name
- DL-5-Benzoylamino-5-benzyl-4-oxo-1,3-dioxane
- Molecular formula
- C18H17NO4
- Molecular weight
- 311.33
Names & synonyms
51127-28-7DTXSID70965410N-(5-Benzyl-4-oxo-1,3-dioxan-5-yl)benzenecarboximidic acidN-[(5R)-5-Benzyl-4-oxo-1,3-dioxan-5-yl]benzenecarboximidic acidBenzamide, N-[4-oxo-5-(phenylmethyl)-1,3-dioxan-5-yl]-
Database identifiers
- CAS
51127-28-7- PubChem CID
- 7010098
- DTXSID
DTXSID70965410- Nikkaji
- J1.809.374J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 427
Physicochemical properties
- Melting point
- 176 · 176-178°C
- Boiling point
- 451.38 °C · 451.38°C (rough estimate)
- Density
- 1.2626 · 1.2626 (rough estimate)
- refractive index
- 1.51 · 1.5100 (estimate)
- pka
- 11.92 · 11.92±0.20(Predicted)
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Related reactions
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Compound notes
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