3-[(7-{[(4-Chloro-5-ethyl-1H-imidazol-2-yl)carbonyl]amino}-2,3-dihydro-4H-1,4-benzoxazin-4-yl)methyl]benzoic acid
Basic information
- Standard SMILES
CCc1[nH]c(C(=O)Nc2ccc3c(c2)OCCN3Cc2cccc(C(=O)O)c2)nc1Cl- InChIKey
RKFIIOVTTYOPRE-UHFFFAOYSA-N- Molecular formula
- C22H21ClN4O4
- Average molar mass
- 440.9 g/mol
- Monoisotopic mass
- 440.1251329
Names & identifiers
- Preferred name
- 3-[(7-{[(4-Chloro-5-ethyl-1H-imidazol-2-yl)carbonyl]amino}-2,3-dihydro-4H-1,4-benzoxazin-4-yl)methyl]benzoic acid
- IUPAC
- 3-[[7-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoic acid
Names & synonyms
SCHEMBL2822127RKFIIOVTTYOPRE-UHFFFAOYSA-N3-[(7-{[(4-Chloro-5-ethyl-1H-imidazol-2-yl)carbonyl]amino}-2,3-dihydro-4H-1,4-benzoxazin-4-yl)methyl]benzoic acid
Database identifiers
- PubChem CID
- 59615442
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 653
Related reactions
3 records
Compound notes
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