2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 322071
• 分子式: C22H27ClN4O4
• 平均质量: 446.92718
• 单一同位素质量: 446.17208304
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CCc1cn(nc1)C)C)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CCc1cnn(c1)C)C)c1ccccc1Cl
• InChI: InChI=1S/C22H27ClN4O4/c1-25(9-8-16-14-24-26(2)15-16)19(28)12-22(17-6-4-5-7-18(17)23)13-20(29)27(21(22)30)10-11-31-3/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: NJZSMIHJRMLRHY-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-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.54025
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.225707
• LogD (pH = 7.4): 1.2258078
• Log P: 1.225809
• 摩尔折射率: 128.3499 cm^3
• 极化性: 44.980495 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -4.18
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 8