N-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)-3-oxomorpholin-2-yl]acetamide

• ChemBase ID: 72319
• Molecular Formular: C14H17ClN2O4
• Molecular Mass: 312.74878
• Monoisotopic Mass: 312.08768471
• SMILES: C1CN(C(=O)C(O1)CC(=O)Nc1ccc(cc1)Cl)CCO
• Canonical SMILES: OCCN1CCOC(C1=O)CC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C14H17ClN2O4/c15-10-1-3-11(4-2-10)16-13(19)9-12-14(20)17(5-7-18)6-8-21-12/h1-4,12,18H,5-9H2,(H,16,19)
• InChIKey: YCWINASLPSEYTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)-3-oxomorpholin-2-yl]acetamide
• IUPAC Traditional name: N-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)-3-oxomorpholin-2-yl]acetamide
• Synonyms: N-(4-Chlorophenyl)-2-[4-(2-hydroxyethyl)-3-oxomorpholin-2-yl]acetamide

Database IDs

• PubChem SID: 162104113
• PubChem CID: 71299980

CALCULATED PROPERTIES

• Acid pKa: 13.962735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3466142
• LogD (pH = 7.4): 0.3466141
• Log P: 0.3466142
• Molar Refractivity: 78.6474 cm^3
• Polarizability: 30.02361 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT