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

• ChemBase ID: 792989
• Molecular Formular: C13H18N4O3S
• Molecular Mass: 310.37202
• Monoisotopic Mass: 310.10996146
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc(sc1)CCC
• Canonical SMILES: CCCc1nc(cs1)CNC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C13H18N4O3S/c1-2-3-11-15-8(7-21-11)6-14-10(18)5-4-9-12(19)17-13(20)16-9/h7,9H,2-6H2,1H3,(H,14,18)(H2,16,17,19,20)
• InChIKey: REEDUKFHRFDCDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.63022
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.08573546
• LogD (pH = 7.4): -0.08749512
• Log P: -0.08496645
• Molar Refractivity: 76.0167 cm^3
• Polarizability: 29.481804 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.67
• LOG S: -2.2
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 7