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

• ChemBase编号: 394065
• 分子式: C25H25ClN4O4
• 平均质量: 480.9434
• 单一同位素质量: 480.15643298
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1cc2nccnc2cc1)C)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc2c(c1)nccn2)C)c1ccccc1Cl
• InChI: InChI=1S/C25H25ClN4O4/c1-29(16-17-7-8-20-21(13-17)28-10-9-27-20)22(31)14-25(18-5-3-4-6-19(18)26)15-23(32)30(24(25)33)11-12-34-2/h3-10,13H,11-12,14-16H2,1-2H3
• InChIKey: YRDYGRUGTAKZMY-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-(quinoxalin-6-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(6-quinoxalinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.540243
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8350554
• LogD (pH = 7.4): 1.8351195
• Log P: 1.8351203
• 摩尔折射率: 126.0839 cm^3
• 极化性: 50.233456 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: 2.26
• LOG S: -4.0
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 7