4-[(2S,4R,6S)-6-benzyl-4-acetamidooxan-2-yl]benzoic acid

• ChemBase ID: 524437
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1Cc1ccccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H23NO4/c1-14(23)22-18-12-19(11-15-5-3-2-4-6-15)26-20(13-18)16-7-9-17(10-8-16)21(24)25/h2-10,18-20H,11-13H2,1H3,(H,22,23)(H,24,25)/t18-,19+,20+/m1/s1
• InChIKey: HTDPUNAYMZEFDA-AABGKKOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,4R,6S)-6-benzyl-4-acetamidooxan-2-yl]benzoic acid
• IUPAC Traditional name: 4-[(2S,4R,6S)-6-benzyl-4-acetamidooxan-2-yl]benzoic acid
• Synonyms: 4-[(2S*,4R*,6S*)-4-(acetylamino)-6-benzyltetrahydro-2H-pyran-2-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0624657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2196866
• LogD (pH = 7.4): -0.45285589
• Log P: 2.6692984
• Molar Refractivity: 98.4149 cm^3
• Polarizability: 38.06858 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -3.44
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5