5-acetyl-N-[(3S,4R)-4-ethoxyoxolan-3-yl]thiophene-3-carboxamide

• ChemBase ID: 846615
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OCC)cc(sc1)C(=O)C
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C13H17NO4S/c1-3-18-11-6-17-5-10(11)14-13(16)9-4-12(8(2)15)19-7-9/h4,7,10-11H,3,5-6H2,1-2H3,(H,14,16)/t10-,11-/m0/s1
• InChIKey: OBIAZDVKLCKEBV-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(3S,4R)-4-ethoxyoxolan-3-yl]thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(3S,4R)-4-ethoxyoxolan-3-yl]thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7289571
• LogD (pH = 7.4): 0.7289571
• Log P: 0.7289572
• Molar Refractivity: 71.5328 cm^3
• Polarizability: 27.388924 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -1.46
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5