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

• ChemBase编号: 362221
• 分子式: C24H30N2O4S
• 平均质量: 442.571
• 单一同位素质量: 442.19262845
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NC(Cc1cscc1)C
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NC(Cc1cscc1)C)c1ccccc1C
• InChI: InChI=1S/C24H30N2O4S/c1-17-7-4-5-8-20(17)24(15-22(28)26(23(24)29)10-6-11-30-3)14-21(27)25-18(2)13-19-9-12-31-16-19/h4-5,7-9,12,16,18H,6,10-11,13-15H2,1-3H3,(H,25,27)
• InChIKey: QPSOKVUNHLFLEI-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-[1-(thiophen-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[1-(thiophen-3-yl)propan-2-yl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[1-methyl-2-(3-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.456834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7406263
• LogD (pH = 7.4): 2.7406263
• Log P: 2.7406263
• 摩尔折射率: 121.1762 cm^3
• 极化性: 46.746185 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: 2.96
• LOG S: -5.58
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9