3-(2,5-dioxoimidazolidin-4-yl)-N-{3-[methyl(phenyl)amino]propyl}propanamide

• ChemBase ID: 379527
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C16H22N4O3/c1-20(12-6-3-2-4-7-12)11-5-10-17-14(21)9-8-13-15(22)19-16(23)18-13/h2-4,6-7,13H,5,8-11H2,1H3,(H,17,21)(H2,18,19,22,23)
• InChIKey: RKKLLFWNBOFXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxoimidazolidin-4-yl)-N-{3-[methyl(phenyl)amino]propyl}propanamide
• IUPAC Traditional name: 3-(2,5-dioxoimidazolidin-4-yl)-N-{3-[methyl(phenyl)amino]propyl}propanamide
• Synonyms: 3-(2,5-dioxo-4-imidazolidinyl)-N-{3-[methyl(phenyl)amino]propyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.637354
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.11633877
• LogD (pH = 7.4): 0.14472374
• Log P: 0.151851
• Molar Refractivity: 86.4323 cm^3
• Polarizability: 32.819702 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.03
• LOG S: -2.86
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 8