1-(3-{2-[5-(oxolan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}phenyl)imidazolidin-2-one

• ChemBase ID: 759033
• Molecular Formular: C20H20N4O2S
• Molecular Mass: 380.4634
• Monoisotopic Mass: 380.1306969
• SMILES: c1(n(c2cc(N3C(=O)NCC3)ccc2)ccn1)c1sc(cc1)C1OCCC1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)n1ccnc1c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C20H20N4O2S/c25-20-22-9-11-24(20)15-4-1-3-14(13-15)23-10-8-21-19(23)18-7-6-17(27-18)16-5-2-12-26-16/h1,3-4,6-8,10,13,16H,2,5,9,11-12H2,(H,22,25)
• InChIKey: IKMHXVSAVUNZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2-[5-(oxolan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(3-{2-[5-(oxolan-2-yl)thiophen-2-yl]imidazol-1-yl}phenyl)imidazolidin-2-one
• Synonyms: 1-(3-{2-[5-(tetrahydrofuran-2-yl)-2-thienyl]-1H-imidazol-1-yl}phenyl)imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6838486
• LogD (pH = 7.4): 2.8301802
• Log P: 2.8324914
• Molar Refractivity: 124.1436 cm^3
• Polarizability: 40.802593 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.26
• LOG S: -3.9
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4