3-(5-{1-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 434387
• 分子式: C20H16N2O2S
• 平均质量: 348.41824
• 单一同位素质量: 348.09324876
• SMILES: c1(c(c2c(o1)cccc2)C)Cn1c(c2scc(c2)C#CCO)ncc1
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C20H16N2O2S/c1-14-16-6-2-3-7-17(16)24-18(14)12-22-9-8-21-20(22)19-11-15(13-25-19)5-4-10-23/h2-3,6-9,11,13,23H,10,12H2,1H3
• InChIKey: LIQIJIOEWZDDOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1-[(3-methyl-1-benzofuran-2-yl)methyl]imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{1-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-imidazol-2-yl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.088572
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6686084
• LogD (pH = 7.4): 3.8996975
• Log P: 3.9038835
• 摩尔折射率: 106.7212 cm^3
• 极化性: 38.60741 Å^3
• 极化表面积: 51.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.9
• 极化表面积: 51.19 Å^2
• 可自由旋转的化学键: 5