N-[(2S,4R,6S)-2-(4-oxo-4H-chromen-3-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide

• ChemBase ID: 637364
• Molecular Formular: C24H25NO4
• Molecular Mass: 391.4596
• Monoisotopic Mass: 391.17835829
• SMILES: c1(c(=O)c2c(oc1)cccc2)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C24H25NO4/c1-16(26)25-18-13-19(12-11-17-7-3-2-4-8-17)29-23(14-18)21-15-28-22-10-6-5-9-20(22)24(21)27/h2-10,15,18-19,23H,11-14H2,1H3,(H,25,26)/t18-,19+,23+/m1/s1
• InChIKey: JEHOSCMWBMEGDG-MSYCTHLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-(4-oxo-4H-chromen-3-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-(4-oxochromen-3-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-(4-oxo-4H-chromen-3-yl)-6-(2-phenylethyl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.450606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.034648
• LogD (pH = 7.4): 3.034648
• Log P: 3.034648
• Molar Refractivity: 110.3057 cm^3
• Polarizability: 42.872253 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.61
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5