N-[(2S,4R,6S)-2-benzyl-6-(2,5-dimethoxyphenyl)oxan-4-yl]acetamide

• ChemBase ID: 629344
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: [C@H]1(c2c(ccc(c2)OC)OC)O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)Cc1ccccc1)OC
• InChI: InChI=1S/C22H27NO4/c1-15(24)23-17-12-19(11-16-7-5-4-6-8-16)27-22(13-17)20-14-18(25-2)9-10-21(20)26-3/h4-10,14,17,19,22H,11-13H2,1-3H3,(H,23,24)/t17-,19+,22+/m1/s1
• InChIKey: MWRPWNBCOZKWFF-LZNRXBQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-benzyl-6-(2,5-dimethoxyphenyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-benzyl-6-(2,5-dimethoxyphenyl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-benzyl-6-(2,5-dimethoxyphenyl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.527642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6963727
• LogD (pH = 7.4): 2.696373
• Log P: 2.696373
• Molar Refractivity: 104.0851 cm^3
• Polarizability: 40.776726 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.78
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6