2,2-dichloro-N-(2-hydroxyethyl)-N-{[4-(4-nitrophenoxy)phenyl]methyl}acetamide

• ChemBase ID: 126626
• Molecular Formular: C17H16Cl2N2O5
• Molecular Mass: 399.22534
• Monoisotopic Mass: 398.04362698
• SMILES: c1cc(ccc1CN(CCO)C(=O)C(Cl)Cl)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2
• InChIKey: ODCUSWJXZDHLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-N-(2-hydroxyethyl)-N-{[4-(4-nitrophenoxy)phenyl]methyl}acetamide
• IUPAC Traditional name: clefamide
• Synonyms: Clefamide

Database IDs

• CAS Number: 3576-64-5
• PubChem SID: 162220956
• PubChem CID: 71819
• ATC CODE: P01AC02
• Chemspider ID: 64843
• KEGG ID: D07354
• Unique Ingredient Identifier: 4AZ2V8K4EK
• Wikipedia Title: Clefamide

CALCULATED PROPERTIES

• Acid pKa: 15.540815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1732347
• LogD (pH = 7.4): 3.1732347
• Log P: 3.1732347
• Molar Refractivity: 98.7055 cm^3
• Polarizability: 37.35804 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true