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

• ChemBase编号: 401523
• 分子式: C24H34N2O6
• 平均质量: 446.53656
• 单一同位素质量: 446.24168682
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CCC1OCCCC1)C)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CCC1CCCCO1)C)c1ccccc1OC
• InChI: InChI=1S/C24H34N2O6/c1-25(12-11-18-8-6-7-14-32-18)21(27)16-24(19-9-4-5-10-20(19)31-3)17-22(28)26(23(24)29)13-15-30-2/h4-5,9-10,18H,6-8,11-17H2,1-3H3
• InChIKey: XJONFWMEXITOQY-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-(oxan-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(oxan-2-yl)ethyl]acetamide
• 别名: 2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)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): 0.94621605
• LogD (pH = 7.4): 0.9462161
• Log P: 0.9462161
• 摩尔折射率: 119.4584 cm^3
• 极化性: 46.611862 Å^3
• 极化表面积: 85.38 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: 2.13
• LOG S: -3.64
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 8