5-methyl-2-(2-methylpropanamido)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

• ChemBase ID: 531447
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(c(NC(=O)C(C)C)ccc(c1)C)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1C(=O)NCCN1CCNC1=O)C)C
• InChI: InChI=1S/C17H24N4O3/c1-11(2)15(22)20-14-5-4-12(3)10-13(14)16(23)18-6-8-21-9-7-19-17(21)24/h4-5,10-11H,6-9H2,1-3H3,(H,18,23)(H,19,24)(H,20,22)
• InChIKey: GQRCPLTXNDXCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(2-methylpropanamido)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: 5-methyl-2-(2-methylpropanamido)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• Synonyms: 2-(isobutyrylamino)-5-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: 1.28
• LOG S: -2.72
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.6563604
• LogD (pH = 7.4): 1.6563582
• Log P: 1.6563605
• Molar Refractivity: 93.0334 cm^3
• Polarizability: 34.351257 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.660742
• H Acceptors: 3
• H Donor: 3