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

• ChemBase ID: 693949
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C16H17N5O3/c1-10-17-6-7-21(10)12-4-2-11(3-5-12)9-18-14(22)8-13-15(23)20-16(24)19-13/h2-7,13H,8-9H2,1H3,(H,18,22)(H2,19,20,23,24)
• InChIKey: FSWDNEAHWHLPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.631598
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4480513
• LogD (pH = 7.4): -0.6325678
• Log P: -0.49583235
• Molar Refractivity: 95.296 cm^3
• Polarizability: 33.159805 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.78
• LOG S: -2.23
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5