3-[2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 490677
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: S1(=O)(=O)CC(n2c(ncc2)c2cc3c(OC(C3)(C)C)cc2)C=C1
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)c1nccn1C1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H18N2O3S/c1-17(2)10-13-9-12(3-4-15(13)22-17)16-18-6-7-19(16)14-5-8-23(20,21)11-14/h3-9,14H,10-11H2,1-2H3
• InChIKey: RJLNZLKMPRSWRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[2-(2,2-dimethyl-3H-1-benzofuran-5-yl)imidazol-1-yl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,1-dioxido-2,3-dihydro-3-thienyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.717379
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1861552
• LogD (pH = 7.4): 1.7576842
• Log P: 1.7788395
• 摩尔折射率: 98.302 cm^3
• 极化性: 35.20832 Å^3
• 极化表面积: 61.19 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: 1.92
• LOG S: -3.25
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 2