N-[(2S,4R,6S)-2-benzyl-6-(1,3-thiazol-2-yl)oxan-4-yl]acetamide

• ChemBase ID: 574540
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)Cc2ccccc2)nccs1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1nccs1
• InChI: InChI=1S/C17H20N2O2S/c1-12(20)19-14-10-15(9-13-5-3-2-4-6-13)21-16(11-14)17-18-7-8-22-17/h2-8,14-16H,9-11H2,1H3,(H,19,20)/t14-,15+,16+/m1/s1
• InChIKey: SVQQIAHRKLFIBF-PMPSAXMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-benzyl-6-(1,3-thiazol-2-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-benzyl-6-(1,3-thiazol-2-yl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-benzyl-6-(1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.247731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8957714
• LogD (pH = 7.4): 1.8958627
• Log P: 1.8958639
• Molar Refractivity: 85.7692 cm^3
• Polarizability: 33.531322 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.54
• LOG S: -1.97
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4