N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase ID: 525924
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1CC(C)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C18H24N2O2/c1-12(2)7-17-9-16(20-13(3)21)10-18(22-17)15-6-4-5-14(8-15)11-19/h4-6,8,12,16-18H,7,9-10H2,1-3H3,(H,20,21)/t16-,17+,18+/m1/s1
• InChIKey: AYHIBLUGWGDLGM-SQNIBIBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-(3-cyanophenyl)-6-isobutyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.813929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4655952
• LogD (pH = 7.4): 2.4655955
• Log P: 2.4655955
• Molar Refractivity: 85.9349 cm^3
• Polarizability: 33.57985 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.96
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4