2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 793566
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(c1c(OC)cccc1)CC(=O)NCc1ncccc1C
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)NCc1ncccc1C)c1ccccc1OC
• InChI: InChI=1S/C23H27N3O5/c1-16-7-6-10-24-18(16)15-25-20(27)13-23(17-8-4-5-9-19(17)31-3)14-21(28)26(22(23)29)11-12-30-2/h4-10H,11-15H2,1-3H3,(H,25,27)
• InChIKey: DPVOKWQHLFEBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(3-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.102907
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8431664
• LogD (pH = 7.4): 0.90033275
• Log P: 0.9011166
• 摩尔折射率: 113.8153 cm^3
• 极化性: 44.203438 Å^3
• 极化表面积: 97.83 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: 1
• Log P: 1.09
• LOG S: -4.58
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7