3-(2,5-dioxoimidazolidin-4-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase ID: 591532
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCC1NC(=O)NC1=O)CC#Cc1ccccc1
• InChI: InChI=1S/C18H19N3O3/c1-2-12-21(13-6-9-14-7-4-3-5-8-14)16(22)11-10-15-17(23)20-18(24)19-15/h2-5,7-8,15H,1,10-13H2,(H2,19,20,23,24)
• InChIKey: KROIKHBVAXTFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxoimidazolidin-4-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: 3-(2,5-dioxoimidazolidin-4-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)propanamide
• Synonyms: N-allyl-3-(2,5-dioxoimidazolidin-4-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.636254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3353381
• LogD (pH = 7.4): 1.3328848
• Log P: 1.3353695
• Molar Refractivity: 87.3532 cm^3
• Polarizability: 33.991898 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.18
• LOG S: -2.73
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8