2,7-dioxo-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-diazepane-4-carboxamide

• ChemBase ID: 446482
• Molecular Formular: C13H13N5O4S
• Molecular Mass: 335.33842
• Monoisotopic Mass: 335.06882492
• SMILES: n1c(onc1CNC(=O)C1NC(=O)NC(=O)CC1)c1sccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C13H13N5O4S/c19-10-4-3-7(15-13(21)17-10)11(20)14-6-9-16-12(22-18-9)8-2-1-5-23-8/h1-2,5,7H,3-4,6H2,(H,14,20)(H2,15,17,19,21)
• InChIKey: SFHWLXNYPVACFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dioxo-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: 2,7-dioxo-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-diazepane-4-carboxamide
• Synonyms: 2,7-dioxo-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.12021
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.02667298
• LogD (pH = 7.4): 0.026592558
• Log P: 0.026674006
• Molar Refractivity: 89.7802 cm^3
• Polarizability: 30.412163 Å^3
• Polar Surface Area: 126.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.19
• LOG S: -2.79
• Polar Surface Area: 126.22 Å^2
• Rotatable Bonds: 4