ethyl 5-[(2S,4R,6R)-4-acetamido-6-phenyloxan-2-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase ID: 691714
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: c1(c([nH]c(=O)[nH]1)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1ccccc1
• InChI: InChI=1S/C19H23N3O5/c1-3-26-18(24)17-16(21-19(25)22-17)15-10-13(20-11(2)23)9-14(27-15)12-7-5-4-6-8-12/h4-8,13-15H,3,9-10H2,1-2H3,(H,20,23)(H2,21,22,25)/t13-,14-,15+/m1/s1
• InChIKey: ZXLFSZFRCQZDNM-KFWWJZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(2S,4R,6R)-4-acetamido-6-phenyloxan-2-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-[(2S,4R,6R)-4-acetamido-6-phenyloxan-2-yl]-2-oxo-1,3-dihydroimidazole-4-carboxylate
• Synonyms: ethyl 5-[(2S*,4R*,6R*)-4-(acetylamino)-6-phenyltetrahydro-2H-pyran-2-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.47047
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6676778
• LogD (pH = 7.4): 0.6354364
• Log P: 0.66810757
• Molar Refractivity: 98.0602 cm^3
• Polarizability: 37.642582 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.41
• LOG S: -2.27
• Polar Surface Area: 113.28 Å^2
• Rotatable Bonds: 6