N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 670761
• Molecular Formular: C14H16N2O3S2
• Molecular Mass: 324.41844
• Monoisotopic Mass: 324.06023438
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C14H16N2O3S2/c1-2-19-11-7-18-6-9(11)15-13(17)10-8-21-14(16-10)12-4-3-5-20-12/h3-5,8-9,11H,2,6-7H2,1H3,(H,15,17)/t9-,11-/m0/s1
• InChIKey: JDPQXDSYOIKSBR-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.751792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1049895
• LogD (pH = 7.4): 2.1049898
• Log P: 2.1049898
• Molar Refractivity: 91.068 cm^3
• Polarizability: 31.691965 Å^3
• Polar Surface Area: 60.45 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: 1.44
• LOG S: -2.8
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5