2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide

• ChemBase编号: 759794
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1cc2nccnc2cc1)C)c1c(C)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc2c(c1)nccn2)C)c1ccccc1C
• InChI: InChI=1S/C26H28N4O4/c1-18-6-4-5-7-20(18)26(16-24(32)30(25(26)33)12-13-34-3)15-23(31)29(2)17-19-8-9-21-22(14-19)28-11-10-27-21/h4-11,14H,12-13,15-17H2,1-3H3
• InChIKey: LTJQTDPMVFHPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• 别名: 2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(6-quinoxalinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.579659
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7444321
• LogD (pH = 7.4): 1.7444962
• Log P: 1.7444971
• 摩尔折射率: 126.3203 cm^3
• 极化性: 50.11664 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.68
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 7