2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 787501
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(CN1C(=O)NC(C1=O)(C)C)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C16H18N6O3/c1-16(2)14(24)21(15(25)20-16)8-13(23)18-7-11-5-3-4-6-12(11)22-10-17-9-19-22/h3-6,9-10H,7-8H2,1-2H3,(H,18,23)(H,20,25)
• InChIKey: NFKMTSCEBHGWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.361257
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20662336
• LogD (pH = 7.4): -0.2065737
• Log P: -0.20652553
• Molar Refractivity: 90.1019 cm^3
• Polarizability: 34.209404 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.39
• LOG S: -2.67
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 5