5-ethyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)thiophene-3-carboxamide

• ChemBase编号: 377102
• 分子式: C13H18N2O2S
• 平均质量: 266.35922
• 单一同位素质量: 266.10889883
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CC)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)NC1CN(C(=O)C1)CC
• InChI: InChI=1S/C13H18N2O2S/c1-3-11-5-9(8-18-11)13(17)14-10-6-12(16)15(4-2)7-10/h5,8,10H,3-4,6-7H2,1-2H3,(H,14,17)
• InChIKey: CPCLCNZMSDOJKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)thiophene-3-carboxamide
• IUPAC传统名: 5-ethyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)thiophene-3-carboxamide
• 别名: 5-ethyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.201528
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5188892
• LogD (pH = 7.4): 1.5188892
• Log P: 1.5188892
• 摩尔折射率: 71.5686 cm^3
• 极化性: 27.000187 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.32
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4