3-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 675803
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc(sc1)c1cc(ccc1)C
• Canonical SMILES: O=C(NCc1csc(n1)c1cccc(c1)C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H18N4O3S/c1-10-3-2-4-11(7-10)16-19-12(9-25-16)8-18-14(22)6-5-13-15(23)21-17(24)20-13/h2-4,7,9,13H,5-6,8H2,1H3,(H,18,22)(H2,20,21,23,24)
• InChIKey: DFPZQJHNPUUUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}propanamide
• Synonyms: 3-(2,5-dioxo-4-imidazolidinyl)-N-{[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.63559
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1849154
• LogD (pH = 7.4): 1.182566
• Log P: 1.185056
• Molar Refractivity: 102.4909 cm^3
• Polarizability: 35.980804 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.87
• LOG S: -2.56
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6