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

• ChemBase ID: 499366
• Molecular Formular: C18H26FNO3
• Molecular Mass: 323.4023432
• Monoisotopic Mass: 323.18967192
• SMILES: O1[C@@H](c2cc(c(cc2)F)OC)C[C@@H](NC(=O)C)C[C@H]1CC(C)C
• Canonical SMILES: COc1cc(ccc1F)[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)CC(C)C
• InChI: InChI=1S/C18H26FNO3/c1-11(2)7-15-9-14(20-12(3)21)10-17(23-15)13-5-6-16(19)18(8-13)22-4/h5-6,8,11,14-15,17H,7,9-10H2,1-4H3,(H,20,21)/t14-,15+,17+/m0/s1
• InChIKey: JZHSWVKXKOEGCV-ZMSDIMECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9878235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5945299
• LogD (pH = 7.4): 2.5945299
• Log P: 2.5945299
• Molar Refractivity: 86.8929 cm^3
• Polarizability: 33.94593 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: 2.09
• LOG S: -3.34
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5