N-[(2R,4R,6S)-2-cyclohexyl-6-(2,6-dimethylphenyl)oxan-4-yl]acetamide

• ChemBase ID: 847944
• Molecular Formular: C21H31NO2
• Molecular Mass: 329.47634
• Monoisotopic Mass: 329.23547924
• SMILES: O1[C@H](c2c(cccc2C)C)C[C@@H](C[C@@H]1C1CCCCC1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1c(C)cccc1C)C1CCCCC1
• InChI: InChI=1S/C21H31NO2/c1-14-8-7-9-15(2)21(14)20-13-18(22-16(3)23)12-19(24-20)17-10-5-4-6-11-17/h7-9,17-20H,4-6,10-13H2,1-3H3,(H,22,23)/t18-,19-,20+/m1/s1
• InChIKey: WPLAYFHSHLYZDV-AQNXPRMDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.09445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.139707
• LogD (pH = 7.4): 4.139707
• Log P: 4.139707
• Molar Refractivity: 97.6185 cm^3
• Polarizability: 38.241417 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: 3.56
• LOG S: -4.64
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3