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

• ChemBase编号: 390713
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CCc1ncccc1)C)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CCc1ccccn1)C)c1ccccc1OC
• InChI: InChI=1S/C24H29N3O5/c1-26(13-11-18-8-6-7-12-25-18)21(28)16-24(19-9-4-5-10-20(19)32-3)17-22(29)27(23(24)30)14-15-31-2/h4-10,12H,11,13-17H2,1-3H3
• InChIKey: NGCUHBJGFCLFRB-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-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.503418
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.80441064
• LogD (pH = 7.4): 0.84779954
• Log P: 0.848384
• 摩尔折射率: 118.3702 cm^3
• 极化性: 46.11542 Å^3
• 极化表面积: 89.04 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: 1.21
• LOG S: -3.8
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8