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

• ChemBase ID: 501789
• Molecular Formular: C21H24FNO3
• Molecular Mass: 357.4185632
• Monoisotopic Mass: 357.17402185
• SMILES: [C@H]1(c2c(c(OC)ccc2)F)O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1F)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)Cc1ccccc1
• InChI: InChI=1S/C21H24FNO3/c1-14(24)23-16-12-17(11-15-7-4-3-5-8-15)26-20(13-16)18-9-6-10-19(25-2)21(18)22/h3-10,16-17,20H,11-13H2,1-2H3,(H,23,24)/t16-,17+,20+/m1/s1
• InChIKey: AAUYSARZTVMTKT-UWVAXJGDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.996746
• LogD (pH = 7.4): 2.996746
• Log P: 2.996746
• Molar Refractivity: 97.8383 cm^3
• Polarizability: 37.92075 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.69
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5