2-(2,4-dichlorophenoxy)-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide

• ChemBase编号: 683639
• 分子式: C15H18Cl2N2O3
• 平均质量: 345.22102
• 单一同位素质量: 344.06944781
• SMILES: C1(=O)N(CC(C1)NC(=O)COc1c(cc(cc1)Cl)Cl)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H18Cl2N2O3/c1-2-5-19-8-11(7-15(19)21)18-14(20)9-22-13-4-3-10(16)6-12(13)17/h3-4,6,11H,2,5,7-9H2,1H3,(H,18,20)
• InChIKey: JXVBDPFTWNNYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-(5-oxo-1-propyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.299063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0413587
• LogD (pH = 7.4): 2.041354
• Log P: 2.0413587
• 摩尔折射率: 84.3077 cm^3
• 极化性: 33.12756 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: 2.55
• LOG S: -3.9
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6