5-(oxolan-2-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 755349
• Molecular Formular: C17H17N3O3S2
• Molecular Mass: 375.46518
• Monoisotopic Mass: 375.07113342
• SMILES: n1c(noc1CNC(=O)c1sc(cc1)C1OCCC1)Cc1sccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H17N3O3S2/c21-17(14-6-5-13(25-14)12-4-1-7-22-12)18-10-16-19-15(20-23-16)9-11-3-2-8-24-11/h2-3,5-6,8,12H,1,4,7,9-10H2,(H,18,21)
• InChIKey: DCTXLLJJLRNUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxolan-2-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-(oxolan-2-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• Synonyms: 5-(tetrahydrofuran-2-yl)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.445227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.260863
• LogD (pH = 7.4): 3.2608626
• Log P: 3.260863
• Molar Refractivity: 96.2773 cm^3
• Polarizability: 35.84371 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -3.48
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6