ethyl (1R,2S)-2-(4-phenyl-1H-imidazol-5-yl)cyclopropane-1-carboxylate

• ChemBase ID: 317966
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: [C@@H]1(c2c(nc[nH]2)c2ccccc2)[C@@H](C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1C[C@@H]1c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C15H16N2O2/c1-2-19-15(18)12-8-11(12)14-13(16-9-17-14)10-6-4-3-5-7-10/h3-7,9,11-12H,2,8H2,1H3,(H,16,17)/t11-,12+/m0/s1
• InChIKey: NPMOYQXPYHEMST-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1R,2S)-2-(4-phenyl-1H-imidazol-5-yl)cyclopropane-1-carboxylate
• IUPAC Traditional name: ethyl (1R,2S)-2-(5-phenyl-3H-imidazol-4-yl)cyclopropane-1-carboxylate
• Synonyms: ethyl (1R*,2S*)-2-(4-phenyl-1H-imidazol-5-yl)cyclopropanecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.257613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.883451
• LogD (pH = 7.4): 2.228904
• Log P: 2.2366285
• Molar Refractivity: 71.8777 cm^3
• Polarizability: 29.182268 Å^3
• Polar Surface Area: 54.98 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: 2.9
• LOG S: -3.55
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 5