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

• ChemBase ID: 768490
• Molecular Formular: C23H29NO3
• Molecular Mass: 367.48126
• Monoisotopic Mass: 367.21474379
• SMILES: [C@H]1(c2cc(c(cc2C)OC)C)O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1
• Canonical SMILES: COc1cc(C)c(cc1C)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)Cc1ccccc1
• InChI: InChI=1S/C23H29NO3/c1-15-11-22(26-4)16(2)10-21(15)23-14-19(24-17(3)25)13-20(27-23)12-18-8-6-5-7-9-18/h5-11,19-20,23H,12-14H2,1-4H3,(H,24,25)/t19-,20+,23+/m1/s1
• InChIKey: IRYBSZHLKCZBIL-QTEQDKRBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.828178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8808868
• LogD (pH = 7.4): 3.880887
• Log P: 3.880887
• Molar Refractivity: 107.7043 cm^3
• Polarizability: 41.79415 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.5
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5