N-[(2S,4R,6S)-2-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]acetamide

• ChemBase ID: 717017
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: O1[C@H](c2cc3c(OCCO3)cc2)C[C@H](NC(=O)C)C[C@@H]1Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H25NO4/c1-15(24)23-18-13-19(11-16-5-3-2-4-6-16)27-21(14-18)17-7-8-20-22(12-17)26-10-9-25-20/h2-8,12,18-19,21H,9-11,13-14H2,1H3,(H,23,24)/t18-,19+,21+/m1/s1
• InChIKey: FSKBLZVNSXKNDF-DYXWJJEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.524848
• Log P: 2.524848
• Molar Refractivity: 102.1161 cm^3
• Polarizability: 40.050835 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.453731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5248477

供应商提供(Chembridge)

• Log P: 2.12
• LOG S: -3.69
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1