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

• ChemBase ID: 819675
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1)c1cc2c(nc1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H24N2O2/c1-16(26)25-20-13-21(11-17-7-3-2-4-8-17)27-23(14-20)19-12-18-9-5-6-10-22(18)24-15-19/h2-10,12,15,20-21,23H,11,13-14H2,1H3,(H,25,26)/t20-,21+,23+/m1/s1
• InChIKey: CVFBCKAZQLFWKU-GIWBLDEGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.78472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1549547
• LogD (pH = 7.4): 3.1691854
• Log P: 3.1693702
• Molar Refractivity: 105.08 cm^3
• Polarizability: 42.39934 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.61
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4