N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase ID: 697202
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-2-23-15-12-22-11-14(15)19-16(21)10-20-9-8-18-17(20)13-6-4-3-5-7-13/h3-9,14-15H,2,10-12H2,1H3,(H,19,21)/t14-,15-/m0/s1
• InChIKey: KXDGDHVFOBJQIZ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6464174
• LogD (pH = 7.4): 1.1901177
• Log P: 1.208805
• Molar Refractivity: 96.0216 cm^3
• Polarizability: 34.004112 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.42
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6