N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 596122
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CC(NC(=O)c2cc(OCC=C)ccc2)C1)CC(C)(C)C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-5-9-24-16-8-6-7-14(10-16)18(23)20-15-11-17(22)21(12-15)13-19(2,3)4/h5-8,10,15H,1,9,11-13H2,2-4H3,(H,20,23)
• InChIKey: XUQLDNKPKDAXRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(prop-2-en-1-yloxy)benzamide
• 别名: 3-(allyloxy)-N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.670595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4870923
• LogD (pH = 7.4): 2.4870925
• Log P: 2.4870925
• 摩尔折射率: 93.9021 cm^3
• 极化性: 36.1736 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -3.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7