2-(2,4-dioxoimidazolidin-1-yl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide

• ChemBase ID: 674529
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: C1(=O)NC(=O)CN1CC(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cncc1)CN1CC(=O)NC1=O
• InChI: InChI=1S/C16H17N5O3/c22-14(9-21-10-15(23)19-16(21)24)18-13(8-20-7-6-17-11-20)12-4-2-1-3-5-12/h1-7,11,13H,8-10H2,(H,18,22)(H,19,23,24)
• InChIKey: IAYHZUGZQKYCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxoimidazolidin-1-yl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide
• IUPAC Traditional name: 2-(2,4-dioxoimidazolidin-1-yl)-N-[2-(imidazol-1-yl)-1-phenylethyl]acetamide
• Synonyms: 2-(2,4-dioxoimidazolidin-1-yl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.618207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1718451
• LogD (pH = 7.4): -0.71000075
• Log P: -0.6406605
• Molar Refractivity: 84.9696 cm^3
• Polarizability: 32.584187 Å^3
• Polar Surface Area: 96.33 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: -0.71
• LOG S: -2.29
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6