N-[(2S,4R,6R)-2-(2-cyanophenyl)-6-cyclohexyloxan-4-yl]acetamide

• ChemBase ID: 691074
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: O1[C@@H](C[C@@H](C[C@@H]1C1CCCCC1)NC(=O)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C1CCCCC1
• InChI: InChI=1S/C20H26N2O2/c1-14(23)22-17-11-19(15-7-3-2-4-8-15)24-20(12-17)18-10-6-5-9-16(18)13-21/h5-6,9-10,15,17,19-20H,2-4,7-8,11-12H2,1H3,(H,22,23)/t17-,19-,20+/m1/s1
• InChIKey: IRRMRLGUXHGQMP-RLLQIKCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-(2-cyanophenyl)-6-cyclohexyloxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-(2-cyanophenyl)-6-cyclohexyloxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6R*)-2-(2-cyanophenyl)-6-cyclohexyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.831118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9689605
• LogD (pH = 7.4): 2.9689605
• Log P: 2.9689605
• Molar Refractivity: 93.2577 cm^3
• Polarizability: 36.535133 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.75
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3