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

• ChemBase ID: 594516
• Molecular Formular: C15H11N3O3S
• Molecular Mass: 313.33114
• Monoisotopic Mass: 313.05211223
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C15H11N3O3S/c19-15(11-7-14-10(17-11)3-5-22-14)16-8-9-6-13(21-18-9)12-2-1-4-20-12/h1-7,17H,8H2,(H,16,19)
• InChIKey: WERASGOEAXDAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.843765
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7508194
• LogD (pH = 7.4): 1.749468
• Log P: 1.7508368
• Molar Refractivity: 80.824 cm^3
• Polarizability: 32.274166 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.91
• LOG S: -4.82
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 4