N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 784583
• 分子式: C15H26N2O2
• 平均质量: 266.37914
• 单一同位素质量: 266.19942808
• SMILES: C1(C(=O)N(CC(=C)C)CC)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)CC(C)C)CC(=C)C
• InChI: InChI=1S/C15H26N2O2/c1-6-16(8-11(2)3)15(19)13-7-14(18)17(10-13)9-12(4)5/h12-13H,2,6-10H2,1,3-5H3
• InChIKey: QRWBZKWDOMJRQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-ethyl-1-isobutyl-N-(2-methylprop-2-en-1-yl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2388501
• LogD (pH = 7.4): 1.2388505
• Log P: 1.2388505
• 摩尔折射率: 76.7936 cm^3
• 极化性: 29.803078 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.91
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6