N-(2-ethylphenyl)-2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

• ChemBase编号: 730044
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)C(=O)Nc2c(CC)cccc2)CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: CCc1ccccc1NC(=O)C(=O)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C19H25N3O3/c1-2-14-7-3-4-9-16(14)20-18(24)19(25)21-11-5-8-15(13-21)22-12-6-10-17(22)23/h3-4,7,9,15H,2,5-6,8,10-13H2,1H3,(H,20,24)
• InChIKey: XQTANSMRSCZFCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylphenyl)-2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(2-ethylphenyl)-2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• 别名: N-(2-ethylphenyl)-2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.324814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7070556
• LogD (pH = 7.4): 1.7070072
• Log P: 1.7070563
• 摩尔折射率: 96.3705 cm^3
• 极化性: 36.364235 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.5
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4