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

• ChemBase ID: 341319
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CCc1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-16(25)24-19-13-20(12-11-17-7-3-2-4-8-17)26-22(14-19)21-10-6-5-9-18(21)15-23/h2-10,19-20,22H,11-14H2,1H3,(H,24,25)/t19-,20+,22+/m1/s1
• InChIKey: SSWSRFUYTYGJEA-URVUXULASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.853608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.31238
• LogD (pH = 7.4): 3.3123803
• Log P: 3.3123803
• Molar Refractivity: 101.4813 cm^3
• Polarizability: 39.42201 Å^3
• Polar Surface Area: 62.12 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: 2.15
• LOG S: -3.84
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5