ethyl 3-{5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-phenyl-1H-imidazol-1-yl}propanoate

• ChemBase ID: 555944
• Molecular Formular: C21H20N2O3S
• Molecular Mass: 380.4601
• Monoisotopic Mass: 380.11946351
• SMILES: c1(c2sc(C#CCO)cc2)c(ncn1CCC(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)CCn1cnc(c1c1ccc(s1)C#CCO)c1ccccc1
• InChI: InChI=1S/C21H20N2O3S/c1-2-26-19(25)12-13-23-15-22-20(16-7-4-3-5-8-16)21(23)18-11-10-17(27-18)9-6-14-24/h3-5,7-8,10-11,15,24H,2,12-14H2,1H3
• InChIKey: JXFUURKUHJYQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-phenyl-1H-imidazol-1-yl}propanoate
• IUPAC Traditional name: ethyl 3-{5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-phenylimidazol-1-yl}propanoate
• Synonyms: ethyl 3-{5-[5-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-4-phenyl-1H-imidazol-1-yl}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4052887
• LogD (pH = 7.4): 3.5109632
• Log P: 3.5125337
• Molar Refractivity: 103.1109 cm^3
• Polarizability: 42.719006 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.44
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 9