N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-(2,5-dimethoxyphenyl)oxan-4-yl]acetamide

• ChemBase ID: 838668
• Molecular Formular: C21H23F2NO4
• Molecular Mass: 391.4084264
• Monoisotopic Mass: 391.15951466
• SMILES: [C@@H]1(O[C@@H](c2cc(cc(c2)F)F)C[C@H](C1)NC(=O)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1cc(F)cc(c1)F)OC
• InChI: InChI=1S/C21H23F2NO4/c1-12(25)24-16-9-20(13-6-14(22)8-15(23)7-13)28-21(10-16)18-11-17(26-2)4-5-19(18)27-3/h4-8,11,16,20-21H,9-10H2,1-3H3,(H,24,25)/t16-,20-,21+/m1/s1
• InChIKey: UAFQDHVOXGIVGC-HBGVWJBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-(2,5-dimethoxyphenyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-(2,5-dimethoxyphenyl)oxan-4-yl]acetamide
• Synonyms: N-[(2R*,4R*,6S*)-2-(3,5-difluorophenyl)-6-(2,5-dimethoxyphenyl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6931155
• LogD (pH = 7.4): 2.6931155
• Log P: 2.6931155
• Molar Refractivity: 99.7629 cm^3
• Polarizability: 38.41252 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.73
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5