N-[(2R,4R,6S)-2-(4-fluoro-3-methoxyphenyl)-6-(2-methylphenyl)oxan-4-yl]acetamide

• ChemBase ID: 392168
• Molecular Formular: C21H24FNO3
• Molecular Mass: 357.4185632
• Monoisotopic Mass: 357.17402185
• SMILES: O1[C@@H](C[C@@H](C[C@@H]1c1cc(c(cc1)F)OC)NC(=O)C)c1c(C)cccc1
• Canonical SMILES: COc1cc(ccc1F)[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1ccccc1C
• InChI: InChI=1S/C21H24FNO3/c1-13-6-4-5-7-17(13)20-12-16(23-14(2)24)11-19(26-20)15-8-9-18(22)21(10-15)25-3/h4-10,16,19-20H,11-12H2,1-3H3,(H,23,24)/t16-,19-,20+/m1/s1
• InChIKey: BZXTXAUSKDFFLM-AHRSYUTCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.951982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.221506
• LogD (pH = 7.4): 3.2215064
• Log P: 3.2215064
• Molar Refractivity: 98.1245 cm^3
• Polarizability: 37.916965 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: 2.12
• LOG S: -3.62
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4