N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 379306
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1oc(nn1)CC)CC(C)(C)C
• Canonical SMILES: CCc1nnc(o1)SCC(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C15H24N4O3S/c1-5-12-17-18-14(22-12)23-8-11(20)16-10-6-13(21)19(7-10)9-15(2,3)4/h10H,5-9H2,1-4H3,(H,16,20)
• InChIKey: MEYPKAPEZMJCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.742053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5400877
• LogD (pH = 7.4): 0.5400878
• Log P: 0.5400878
• 摩尔折射率: 89.4776 cm^3
• 极化性: 34.155308 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.29
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6