N-[(2S,4R,6R)-2-(2,1,3-benzoxadiazol-4-yl)-6-tert-butyloxan-4-yl]acetamide

• ChemBase ID: 493212
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c12c([C@H]3O[C@H](C[C@H](C3)NC(=O)C)C(C)(C)C)cccc1non2
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cccc2c1non2)C(C)(C)C
• InChI: InChI=1S/C17H23N3O3/c1-10(21)18-11-8-14(22-15(9-11)17(2,3)4)12-6-5-7-13-16(12)20-23-19-13/h5-7,11,14-15H,8-9H2,1-4H3,(H,18,21)/t11-,14-,15+/m0/s1
• InChIKey: UXILFXWSRHRFAZ-TUKIKUTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-(2,1,3-benzoxadiazol-4-yl)-6-tert-butyloxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-(2,1,3-benzoxadiazol-4-yl)-6-tert-butyloxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6R*)-2-(2,1,3-benzoxadiazol-4-yl)-6-tert-butyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.532622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9709077
• LogD (pH = 7.4): 1.9709078
• Log P: 1.9709078
• Molar Refractivity: 86.0102 cm^3
• Polarizability: 34.397453 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -2.86
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 3