3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[3-(1H-imidazol-5-yl)phenyl]urea

• ChemBase ID: 404650
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc(c2[nH]cnc2)ccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cccc(c1)c1cnc[nH]1
• InChI: InChI=1S/C16H20N4O3/c1-2-20(14-8-23-9-15(14)21)16(22)19-12-5-3-4-11(6-12)13-7-17-10-18-13/h3-7,10,14-15,21H,2,8-9H2,1H3,(H,17,18)(H,19,22)/t14-,15-/m0/s1
• InChIKey: FTTNTOIJWIFPFS-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[3-(1H-imidazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[3-(3H-imidazol-4-yl)phenyl]urea
• Synonyms: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N'-[3-(1H-imidazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.209437
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.16400826
• LogD (pH = 7.4): 0.29539248
• Log P: 0.34125888
• Molar Refractivity: 86.8154 cm^3
• Polarizability: 33.89035 Å^3
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.92
• LOG S: -2.29
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 4