2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 512668
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(CC=C)CC=C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(CC=C)CC=C)c1ccccc1OC
• InChI: InChI=1S/C23H30N2O5/c1-5-12-24(13-6-2)20(26)16-23(18-10-7-8-11-19(18)30-4)17-21(27)25(22(23)28)14-9-15-29-3/h5-8,10-11H,1-2,9,12-17H2,3-4H3
• InChIKey: MHOQYNMYHKKQCJ-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,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.522213
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5455579
• LogD (pH = 7.4): 1.5455581
• Log P: 1.5455581
• 摩尔折射率: 114.9281 cm^3
• 极化性: 44.29137 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.28
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10