2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(methylsulfanyl)ethyl]acetamide

• ChemBase编号: 366700
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCCSC
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCCSC)c1ccccc1C
• InChI: InChI=1S/C20H28N2O4S/c1-15-7-4-5-8-16(15)20(13-17(23)21-9-12-27-3)14-18(24)22(19(20)25)10-6-11-26-2/h4-5,7-8H,6,9-14H2,1-3H3,(H,21,23)
• InChIKey: LGVDEGDCOUGKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(methylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(methylsulfanyl)ethyl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[2-(methylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.599982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3228441
• LogD (pH = 7.4): 1.3228441
• Log P: 1.3228441
• 摩尔折射率: 107.4099 cm^3
• 极化性: 41.562984 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.72
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8