N-[(2S,4R,6R)-2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-6-(propan-2-yl)oxan-4-yl]acetamide

• ChemBase ID: 501325
• Molecular Formular: C17H21F2NO4
• Molecular Mass: 341.3497464
• Monoisotopic Mass: 341.1438646
• SMILES: C1(Oc2c(O1)ccc([C@H]1O[C@H](C[C@H](C1)NC(=O)C)C(C)C)c2)(F)F
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1ccc2c(c1)OC(O2)(F)F)C(C)C
• InChI: InChI=1S/C17H21F2NO4/c1-9(2)14-7-12(20-10(3)21)8-15(22-14)11-4-5-13-16(6-11)24-17(18,19)23-13/h4-6,9,12,14-15H,7-8H2,1-3H3,(H,20,21)/t12-,14-,15+/m1/s1
• InChIKey: SEOHETUTXBTAMM-YUELXQCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-6-(propan-2-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-isopropyloxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6R*)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-isopropyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.258862
• LogD (pH = 7.4): 3.258862
• Log P: 3.2588623
• Molar Refractivity: 79.3721 cm^3
• Polarizability: 31.94103 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -4.34
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3