4-(2,4-dioxoimidazolidin-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]benzamide

• ChemBase ID: 841373
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCSc2ncccc2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCCSc1ccccn1
• InChI: InChI=1S/C17H16N4O3S/c22-14-11-21(17(24)20-14)13-6-4-12(5-7-13)16(23)19-9-10-25-15-3-1-2-8-18-15/h1-8H,9-11H2,(H,19,23)(H,20,22,24)
• InChIKey: SFHVDZKNTITAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]benzamide
• IUPAC Traditional name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]benzamide
• Synonyms: 4-(2,4-dioxo-1-imidazolidinyl)-N-[2-(2-pyridinylthio)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0490798
• LogD (pH = 7.4): 1.043527
• Log P: 1.0527681
• Molar Refractivity: 94.9032 cm^3
• Polarizability: 35.841305 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.43
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6