3-(2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 845866
• 分子式: C19H14N2O3S
• 平均质量: 350.39106
• 单一同位素质量: 350.07251332
• SMILES: c1(c2c3oc4c(c3ccc2)cccc4)n(C2CS(=O)(=O)C=C2)ccn1
• Canonical SMILES: O=S1(=O)C=CC(C1)n1ccnc1c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H14N2O3S/c22-25(23)11-8-13(12-25)21-10-9-20-19(21)16-6-3-5-15-14-4-1-2-7-17(14)24-18(15)16/h1-11,13H,12H2
• InChIKey: WZUNZPHZMYWWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}imidazol-1-yl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 2-dibenzo[b,d]furan-4-yl-1-(1,1-dioxido-2,3-dihydro-3-thienyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.67305
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.015886
• LogD (pH = 7.4): 2.3694906
• Log P: 2.3774717
• 摩尔折射率: 104.641 cm^3
• 极化性: 39.907993 Å^3
• 极化表面积: 65.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -5.1
• 极化表面积: 65.1 Å^2
• 可自由旋转的化学键: 2