2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 366709
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: C1(=O)C(CC(=O)N1CCCOC)(CC(=O)NCc1sccc1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1cccs1)c1ccccc1
• InChI: InChI=1S/C21H24N2O4S/c1-27-11-6-10-23-19(25)14-21(20(23)26,16-7-3-2-4-8-16)13-18(24)22-15-17-9-5-12-28-17/h2-5,7-9,12H,6,10-11,13-15H2,1H3,(H,22,24)
• InChIKey: NNMMFKOOXHGACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.198579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6544081
• LogD (pH = 7.4): 1.6544081
• Log P: 1.6544081
• 摩尔折射率: 106.7453 cm^3
• 极化性: 41.314648 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.24
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8