N-[(2S,4R,6S)-2-ethyl-6-(2-fluoro-4-methoxyphenyl)oxan-4-yl]acetamide

• ChemBase ID: 777808
• Molecular Formular: C16H22FNO3
• Molecular Mass: 295.3491832
• Monoisotopic Mass: 295.15837179
• SMILES: [C@H]1(c2c(cc(cc2)OC)F)O[C@H](C[C@H](C1)NC(=O)C)CC
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1ccc(cc1F)OC
• InChI: InChI=1S/C16H22FNO3/c1-4-12-7-11(18-10(2)19)8-16(21-12)14-6-5-13(20-3)9-15(14)17/h5-6,9,11-12,16H,4,7-8H2,1-3H3,(H,18,19)/t11-,12+,16+/m1/s1
• InChIKey: PAKOLWAUHAXSHL-WQGACYEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-ethyl-6-(2-fluoro-4-methoxyphenyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-ethyl-6-(2-fluoro-4-methoxyphenyl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-ethyl-6-(2-fluoro-4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.836595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.862942
• LogD (pH = 7.4): 1.8629421
• Log P: 1.8629421
• Molar Refractivity: 77.7433 cm^3
• Polarizability: 30.277796 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -2.52
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4