Methyl 2-(3-(5-(tert-butyl)isoxazol-3-yl)ureido)benzoate
Basic information
- CAS
727374-12-1- Standard SMILES
COC(=O)c1ccccc1NC(=O)Nc1cc(C(C)(C)C)on1- InChIKey
UNJFTJROBXMBIH-UHFFFAOYSA-N- Molecular formula
- C16H19N3O4
- Average molar mass
- 317.34 g/mol
- Monoisotopic mass
- 317.1375561
Names & identifiers
- Preferred name
- Methyl 2-(3-(5-(tert-butyl)isoxazol-3-yl)ureido)benzoate
- IUPAC
- methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoate
Names & synonyms
Methyl 2-(3-(5-(tert-butyl)isoxazol-3-yl)ureido)benzoate727374-12-1methyl 2-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}benzoateMethyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoateMLS001224462CHEMBL1387525DTXSID001329722STK459566AKOS003346638SMR000679464ST50850974methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamamido]benzoate
Show more names
methyl 2-({N-[5-(tert-butyl)isoxazol-3-yl]carbamoyl}amino)benzoate
Database identifiers
- CAS
727374-12-1- PubChem CID
- 971573
- DTXSID
DTXSID001329722- ChEMBL
CHEMBL1387525
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 436
Experimental & physicochemical properties
Solubility16.1 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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