4-(2,4-dioxoimidazolidin-1-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]benzamide

• ChemBase ID: 515398
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCn2cccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)NCCn1cccc1
• InChI: InChI=1S/C16H16N4O3/c21-14-11-20(16(23)18-14)13-5-3-12(4-6-13)15(22)17-7-10-19-8-1-2-9-19/h1-6,8-9H,7,10-11H2,(H,17,22)(H,18,21,23)
• InChIKey: IVFALTUOAGTVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61089426
• LogD (pH = 7.4): 0.6018156
• Log P: 0.61101145
• Molar Refractivity: 83.44 cm^3
• Polarizability: 31.389042 Å^3
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.39
• LOG S: -1.81
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 5