N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase ID: 371576
• Molecular Formular: C12H12N4O3S
• Molecular Mass: 292.31368
• Monoisotopic Mass: 292.06301126
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NCCOc1nonc1C
• InChI: InChI=1S/C12H12N4O3S/c1-7-12(16-19-15-7)18-4-3-13-11(17)9-6-10-8(14-9)2-5-20-10/h2,5-6,14H,3-4H2,1H3,(H,13,17)
• InChIKey: BXKGXURDOKHTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• Synonyms: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.850242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91157883
• LogD (pH = 7.4): 0.9102472
• Log P: 0.91159594
• Molar Refractivity: 73.7148 cm^3
• Polarizability: 27.945461 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.06
• LOG S: -3.95
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5