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

• ChemBase编号: 420003
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(CCc1ncccc1)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(CCc1ccccn1)C)c1ccccc1OC
• InChI: InChI=1S/C25H31N3O5/c1-27(15-12-19-9-6-7-13-26-19)22(29)17-25(20-10-4-5-11-21(20)33-3)18-23(30)28(24(25)31)14-8-16-32-2/h4-7,9-11,13H,8,12,14-18H2,1-3H3
• InChIKey: JZGMNQICNSPOFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.522232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.86437035
• LogD (pH = 7.4): 0.9077593
• Log P: 0.90834373
• 摩尔折射率: 123.2356 cm^3
• 极化性: 47.952118 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -4.21
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 9