2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-phenylacetamide

• ChemBase ID: 522025
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1onc(c1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1onc(c1)C
• InChI: InChI=1S/C21H26N4O4/c1-3-4-10-24-11-12-25(21(28)20(24)27)18(16-8-6-5-7-9-16)19(26)22-14-17-13-15(2)23-29-17/h5-9,13,18H,3-4,10-12,14H2,1-2H3,(H,22,26)
• InChIKey: MUDJRGHVDZVCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-phenylacetamide
• IUPAC Traditional name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-phenylacetamide
• Synonyms: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(3-methylisoxazol-5-yl)methyl]-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 40.86375 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.753856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1409731
• LogD (pH = 7.4): 1.1409757
• Log P: 1.1409775
• Molar Refractivity: 107.2594 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -4.07