N-[(2S,4R,6S)-2-ethyl-6-(3-phenoxyphenyl)oxan-4-yl]acetamide

• ChemBase ID: 436376
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)CC)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H25NO3/c1-3-18-13-17(22-15(2)23)14-21(25-18)16-8-7-11-20(12-16)24-19-9-5-4-6-10-19/h4-12,17-18,21H,3,13-14H2,1-2H3,(H,22,23)/t17-,18+,21+/m1/s1
• InChIKey: BKRRHCMVCALIFD-LQWHRVPQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3781986
• LogD (pH = 7.4): 3.3781986
• Log P: 3.3781986
• Molar Refractivity: 97.3045 cm^3
• Polarizability: 38.397934 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: 3.26
• LOG S: -4.46
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5