1-{2-[2-(3-ethoxy-4-hydroxyphenyl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

• ChemBase ID: 498086
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(n(ccn1)CCN1C(=O)NCC1)c1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)c1nccn1CCN1CCNC1=O
• InChI: InChI=1S/C16H20N4O3/c1-2-23-14-11-12(3-4-13(14)21)15-17-5-7-19(15)9-10-20-8-6-18-16(20)22/h3-5,7,11,21H,2,6,8-10H2,1H3,(H,18,22)
• InChIKey: WGUBPXJTMDNYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(3-ethoxy-4-hydroxyphenyl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{2-[2-(3-ethoxy-4-hydroxyphenyl)imidazol-1-yl]ethyl}imidazolidin-2-one
• Synonyms: 1-{2-[2-(3-ethoxy-4-hydroxyphenyl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.618392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36397237
• LogD (pH = 7.4): 0.9383252
• Log P: 0.96293795
• Molar Refractivity: 96.0985 cm^3
• Polarizability: 33.207573 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -2.61
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6