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

• ChemBase编号: 555944
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: ethyl 3-{5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-phenyl-1H-imidazol-1-yl}propanoate
• IUPAC传统名: ethyl 3-{5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-phenylimidazol-1-yl}propanoate
• 别名: ethyl 3-{5-[5-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-4-phenyl-1H-imidazol-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 14.007929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4052887
• LogD (pH = 7.4): 3.5109632
• Log P: 3.5125337
• 摩尔折射率: 103.1109 cm^3
• 极化性: 42.719006 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.44
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 9