1-(4-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-1H-imidazol-5-yl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 407690
• Molecular Formular: C19H20N2O3S
• Molecular Mass: 356.4387
• Monoisotopic Mass: 356.11946351
• SMILES: c1(c2c(ncn2CCOCCO)c2ccccc2)cc(sc1)C(=O)C
• Canonical SMILES: OCCOCCn1cnc(c1c1csc(c1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H20N2O3S/c1-14(23)17-11-16(12-25-17)19-18(15-5-3-2-4-6-15)20-13-21(19)7-9-24-10-8-22/h2-6,11-13,22H,7-10H2,1H3
• InChIKey: WXYZAXCKIMTSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-1H-imidazol-5-yl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{3-[2-(2-hydroxyethoxy)ethyl]-5-phenylimidazol-4-yl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.66552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2215438
• LogD (pH = 7.4): 2.4090366
• Log P: 2.4122055
• Molar Refractivity: 98.3159 cm^3
• Polarizability: 40.0431 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.56
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8