4-(2,4-dioxoimidazolidin-1-yl)-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase ID: 512994
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCCSC)cc1
• Canonical SMILES: CSCCCNC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C14H17N3O3S/c1-21-8-2-7-15-13(19)10-3-5-11(6-4-10)17-9-12(18)16-14(17)20/h3-6H,2,7-9H2,1H3,(H,15,19)(H,16,18,20)
• InChIKey: FJQYSSFLXIASID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC Traditional name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[3-(methylsulfanyl)propyl]benzamide
• Synonyms: 4-(2,4-dioxoimidazolidin-1-yl)-N-[3-(methylthio)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5138495
• LogD (pH = 7.4): 0.5047709
• Log P: 0.51396674
• Molar Refractivity: 81.5328 cm^3
• Polarizability: 30.836683 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.37
• LOG S: -1.76
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6