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

• ChemBase编号: 541225
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(CC(=C)C)CC)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(CC(=C)C)CC)c1ccccc1OC
• InChI: InChI=1S/C23H32N2O5/c1-6-24(16-17(2)3)20(26)14-23(18-10-7-8-11-19(18)30-5)15-21(27)25(22(23)28)12-9-13-29-4/h7-8,10-11H,2,6,9,12-16H2,1,3-5H3
• InChIKey: WMPLOFTZPSJPKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.52222
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4144772
• LogD (pH = 7.4): 1.4144775
• Log P: 1.4144775
• 摩尔折射率: 114.796 cm^3
• 极化性: 44.535683 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.06
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8