2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase编号: 404095
• 分子式: C23H32ClN3O5
• 平均质量: 465.97028
• 单一同位素质量: 465.20304882
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CCCN1CCOCC1)C)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CCCN1CCOCC1)C)c1ccccc1Cl
• InChI: InChI=1S/C23H32ClN3O5/c1-25(8-5-9-26-10-14-32-15-11-26)20(28)16-23(18-6-3-4-7-19(18)24)17-21(29)27(22(23)30)12-13-31-2/h3-4,6-7H,5,8-17H2,1-2H3
• InChIKey: VIGKKTGHDYNJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.54025
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.85945356
• LogD (pH = 7.4): 0.50086284
• Log P: 0.64491844
• 摩尔折射率: 122.0379 cm^3
• 极化性: 47.511284 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -1.76
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9