3-(2,5-dioxoimidazolidin-4-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase ID: 733605
• Molecular Formular: C14H15N5O4S
• Molecular Mass: 349.365
• Monoisotopic Mass: 349.08447499
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: O=C(NCc1noc(n1)Cc1cccs1)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C14H15N5O4S/c20-11(4-3-9-13(21)18-14(22)16-9)15-7-10-17-12(23-19-10)6-8-2-1-5-24-8/h1-2,5,9H,3-4,6-7H2,(H,15,20)(H2,16,18,21,22)
• InChIKey: CTXDZWPFAXNLSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617356
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.26088554
• LogD (pH = 7.4): 0.25831643
• Log P: 0.26091844
• Molar Refractivity: 83.8412 cm^3
• Polarizability: 31.497015 Å^3
• Polar Surface Area: 126.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.26
• LOG S: -1.98
• Polar Surface Area: 126.22 Å^2
• Rotatable Bonds: 7