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

• ChemBase ID: 551477
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CCc2ccccc2)nccs1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)c1nccs1
• InChI: InChI=1S/C18H22N2O2S/c1-13(21)20-15-11-16(8-7-14-5-3-2-4-6-14)22-17(12-15)18-19-9-10-23-18/h2-6,9-10,15-17H,7-8,11-12H2,1H3,(H,20,21)/t15-,16+,17+/m1/s1
• InChIKey: DDGIBSNPWBJECQ-IKGGRYGDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.32446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3403401
• LogD (pH = 7.4): 2.3404315
• Log P: 2.3404326
• Molar Refractivity: 90.3702 cm^3
• Polarizability: 35.37123 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: 0.92
• LOG S: -2.4
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5