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

• ChemBase ID: 427220
• Molecular Formular: C17H24ClNO2
• Molecular Mass: 309.83096
• Monoisotopic Mass: 309.14955669
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)C(C)C)c1c(Cl)cccc1C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1c(C)cccc1Cl)C(C)C
• InChI: InChI=1S/C17H24ClNO2/c1-10(2)15-8-13(19-12(4)20)9-16(21-15)17-11(3)6-5-7-14(17)18/h5-7,10,13,15-16H,8-9H2,1-4H3,(H,19,20)/t13-,15-,16+/m1/s1
• InChIKey: IPVULJYHNYJKEI-BMFZPTHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.153623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3603501
• LogD (pH = 7.4): 3.3603504
• Log P: 3.3603504
• Molar Refractivity: 85.3813 cm^3
• Polarizability: 33.544643 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: 2.72
• LOG S: -3.78
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3