N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 501518
• 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)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C15H23N3O3/c1-5-11-13(16-9-21-11)14(20)17-10-6-12(19)18(7-10)8-15(2,3)4/h9-10H,5-8H2,1-4H3,(H,17,20)
• InChIKey: TXKIOGRRFBTIMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.308981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9633392
• LogD (pH = 7.4): 0.96333927
• Log P: 0.9633393
• 摩尔折射率: 78.2873 cm^3
• 极化性: 29.868935 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: 2.2
• LOG S: -2.04
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4