2-(2H-1,3-benzodioxol-5-yloxy)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 514557
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(=O)CC(C1)NC(=O)COc1cc2c(OCO2)cc1)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N2O5/c1-18(2,3)10-20-8-12(6-17(20)22)19-16(21)9-23-13-4-5-14-15(7-13)25-11-24-14/h4-5,7,12H,6,8-11H2,1-3H3,(H,19,21)
• InChIKey: FJBUOEQSDHKJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yloxy)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.450581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1994764
• LogD (pH = 7.4): 1.1994761
• Log P: 1.1994765
• 摩尔折射率: 89.3347 cm^3
• 极化性: 35.471024 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.33
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6