N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,4,6-trimethylbenzamide

• ChemBase编号: 535244
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CC(NC(=O)c2c(cc(cc2C)C)C)C1)CC(C)(C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C19H28N2O2/c1-12-7-13(2)17(14(3)8-12)18(23)20-15-9-16(22)21(10-15)11-19(4,5)6/h7-8,15H,9-11H2,1-6H3,(H,20,23)
• InChIKey: CUWYLPNMTSAEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,4,6-trimethylbenzamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,4,6-trimethylbenzamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,4,6-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.963
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4537776
• LogD (pH = 7.4): 3.453778
• Log P: 3.453778
• 摩尔折射率: 93.3998 cm^3
• 极化性: 35.506798 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: 3.22
• LOG S: -4.26
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4