4-cyclobutaneamido-N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethylbenzamide

• ChemBase编号: 605545
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S1(=O)(=O)CC(N(C(=O)c2ccc(NC(=O)C3CCC3)cc2)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)C1CCC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H24N2O4S/c1-2-20(16-10-11-25(23,24)12-16)18(22)14-6-8-15(9-7-14)19-17(21)13-4-3-5-13/h6-9,13,16H,2-5,10-12H2,1H3,(H,19,21)
• InChIKey: GIFCBPFDXYLYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylbenzamide
• IUPAC传统名: 4-cyclobutaneamido-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylbenzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.45557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8702049
• LogD (pH = 7.4): 0.8702047
• Log P: 0.87020504
• 摩尔折射率: 97.0926 cm^3
• 极化性: 37.374065 Å^3
• 极化表面积: 83.55 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.37
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5