2-(2,3-dimethylphenoxy)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 593352
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CC(C1)NC(=O)COc1c(c(ccc1)C)C)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)COc1cccc(c1C)C
• InChI: InChI=1S/C19H28N2O3/c1-13-7-6-8-16(14(13)2)24-11-17(22)20-15-9-18(23)21(10-15)12-19(3,4)5/h6-8,15H,9-12H2,1-5H3,(H,20,22)
• InChIKey: NBRJWXJXHMHHED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.095008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6030858
• LogD (pH = 7.4): 2.6030858
• Log P: 2.6030858
• 摩尔折射率: 93.6502 cm^3
• 极化性: 36.48201 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6