3-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 668366
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H24N2O4S/c21-18(14-16-6-13-25(22,23)15-16)20-9-7-19(8-10-20)11-12-24-17-4-2-1-3-5-17/h1-6,13,16H,7-12,14-15H2
• InChIKey: FKEPYVRRBLHXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.792997
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10894167
• LogD (pH = 7.4): 0.1138183
• Log P: 0.11754589
• 摩尔折射率: 96.8844 cm^3
• 极化性: 38.332348 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.57
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6