2-(2,5-dioxoimidazolidin-1-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide

• ChemBase ID: 520486
• Molecular Formular: C10H13N5O4S
• Molecular Mass: 299.30632
• Monoisotopic Mass: 299.06882492
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C10H13N5O4S/c1-20-5-6-13-8(19-14-6)2-11-7(16)4-15-9(17)3-12-10(15)18/h2-5H2,1H3,(H,11,16)(H,12,18)
• InChIKey: OMRAOXHJDKWJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-1-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-1-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide
• Synonyms: 2-(2,5-dioxo-1-imidazolidinyl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.953863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3087777
• LogD (pH = 7.4): -1.3088953
• Log P: -1.3087763
• Molar Refractivity: 70.4066 cm^3
• Polarizability: 26.413223 Å^3
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.77
• LOG S: -1.18
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 6