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

• ChemBase ID: 475974
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: c1([C@H]2O[C@H](C[C@@H](NC(=O)c3ccccc3)C2)CC(C)C)nccs1
• Canonical SMILES: CC(C[C@H]1C[C@H](C[C@H](O1)c1nccs1)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C19H24N2O2S/c1-13(2)10-16-11-15(12-17(23-16)19-20-8-9-24-19)21-18(22)14-6-4-3-5-7-14/h3-9,13,15-17H,10-12H2,1-2H3,(H,21,22)/t15-,16+,17+/m1/s1
• InChIKey: CECJSUAOXIKLPP-IKGGRYGDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3477294
• LogD (pH = 7.4): 3.347821
• Log P: 3.3478222
• Molar Refractivity: 95.4943 cm^3
• Polarizability: 37.07001 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.74
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5