N-[(2S,4R,6S)-2-benzyl-6-(4-hydroxy-3,5-dimethoxyphenyl)oxan-4-yl]acetamide

• ChemBase ID: 562839
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1(c(cc([C@H]2O[C@H](C[C@H](C2)NC(=O)C)Cc2ccccc2)cc1OC)OC)O
• Canonical SMILES: COc1cc(cc(c1O)OC)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)Cc1ccccc1
• InChI: InChI=1S/C22H27NO5/c1-14(24)23-17-12-18(9-15-7-5-4-6-8-15)28-19(13-17)16-10-20(26-2)22(25)21(11-16)27-3/h4-8,10-11,17-19,25H,9,12-13H2,1-3H3,(H,23,24)/t17-,18+,19+/m1/s1
• InChIKey: VCZHJEGXCGIWDV-QYZOEREBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-benzyl-6-(4-hydroxy-3,5-dimethoxyphenyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-benzyl-6-(4-hydroxy-3,5-dimethoxyphenyl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-benzyl-6-(4-hydroxy-3,5-dimethoxyphenyl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.303294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3927398
• LogD (pH = 7.4): 2.3874545
• Log P: 2.3928075
• Molar Refractivity: 106.066 cm^3
• Polarizability: 41.39286 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.16
• LOG S: -3.0
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 6