N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 847524
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CC(C)(C)C)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C15H23N3O3/c1-5-10-6-12(21-17-10)14(20)16-11-7-13(19)18(8-11)9-15(2,3)4/h6,11H,5,7-9H2,1-4H3,(H,16,20)
• InChIKey: GJEYTKIWJRJLMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethyl-1,2-oxazole-5-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-3-ethyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.577613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0299652
• LogD (pH = 7.4): 1.0299408
• Log P: 1.0299665
• 摩尔折射率: 78.8141 cm^3
• 极化性: 29.869469 Å^3
• 极化表面积: 75.44 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: 2.55
• LOG S: -2.62
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4