N-{1-[(benzylcarbamoyl)amino]-1-oxobutan-2-yl}acetamide

• ChemBase ID: 192183
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: N(C(=O)C(NC(=O)C)CC)C(=O)NCc1ccccc1
• Canonical SMILES: CCC(C(=O)NC(=O)NCc1ccccc1)NC(=O)C
• InChI: InChI=1S/C14H19N3O3/c1-3-12(16-10(2)18)13(19)17-14(20)15-9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,16,18)(H2,15,17,19,20)
• InChIKey: PMXGNMDTKYSUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(benzylcarbamoyl)amino]-1-oxobutan-2-yl}acetamide
• IUPAC Traditional name: N-{1-[(benzylcarbamoyl)amino]-1-oxobutan-2-yl}acetamide

Database IDs

• PubChem SID: 164248093
• PubChem CID: 4308577

CALCULATED PROPERTIES

• Acid pKa: 11.528731
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5589265
• LogD (pH = 7.4): 0.5588953
• Log P: 0.558927
• Molar Refractivity: 74.0392 cm^3
• Polarizability: 28.711384 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds