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

• ChemBase ID: 398179
• Molecular Formular: C17H23ClFNO2
• Molecular Mass: 327.8214232
• Monoisotopic Mass: 327.14013488
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)C(C)C)c(c(ccc1Cl)C)F
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1c(Cl)ccc(c1F)C)C(C)C
• InChI: InChI=1S/C17H23ClFNO2/c1-9(2)14-7-12(20-11(4)21)8-15(22-14)16-13(18)6-5-10(3)17(16)19/h5-6,9,12,14-15H,7-8H2,1-4H3,(H,20,21)/t12-,14-,15+/m1/s1
• InChIKey: UMBKMJPZMQJJHA-YUELXQCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5030522
• LogD (pH = 7.4): 3.5030522
• Log P: 3.5030522
• Molar Refractivity: 85.5977 cm^3
• Polarizability: 33.2453 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.91
• LOG S: -4.08
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3