3-{2-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-imidazol-1-yl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 622699
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: c1(c2n(c3ccc(cc3)OC)ccn2)n(C2CS(=O)(=O)C=C2)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1nccn1C1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H16N4O3S/c1-24-15-4-2-13(3-5-15)20-9-7-18-16(20)17-19-8-10-21(17)14-6-11-25(22,23)12-14/h2-11,14H,12H2,1H3
• InChIKey: YXCIFXJMZYFEFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-imidazol-1-yl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[1-(4-methoxyphenyl)imidazol-2-yl]imidazol-1-yl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-(1,1-dioxido-2,3-dihydro-3-thienyl)-1'-(4-methoxyphenyl)-1H,1'H-2,2'-biimidazole

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.01
• LOG S: -3.52
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.1014084
• LogD (pH = 7.4): 1.1813699
• Log P: 1.1825086
• 摩尔折射率: 123.8492 cm^3
• 极化性: 36.919823 Å^3
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.622387
• 质子受体: 5
• 质子供体: 0