N-[(2S,4R,6S)-2-benzyl-6-(4-chlorophenyl)oxan-4-yl]acetamide

• ChemBase ID: 360464
• Molecular Formular: C20H22ClNO2
• Molecular Mass: 343.84718
• Monoisotopic Mass: 343.13390663
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1Cc1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H22ClNO2/c1-14(23)22-18-12-19(11-15-5-3-2-4-6-15)24-20(13-18)16-7-9-17(21)10-8-16/h2-10,18-20H,11-13H2,1H3,(H,22,23)/t18-,19+,20+/m1/s1
• InChIKey: NOSVYIFDHRPAFF-AABGKKOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.61576
• Molar Refractivity: 95.9635 cm^3
• Polarizability: 37.6031 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.100527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.61576
• LogD (pH = 7.4): 3.61576

供应商提供(Chembridge)

• Log P: 2.91
• LOG S: -4.19
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1