N-(1-methyl-2-oxopyrrolidin-3-yl)-4-(thiophen-2-yl)butanamide

• ChemBase编号: 693272
• 分子式: C13H18N2O2S
• 平均质量: 266.35922
• 单一同位素质量: 266.10889883
• SMILES: C1(=O)N(CCC1NC(=O)CCCc1sccc1)C
• Canonical SMILES: O=C(NC1CCN(C1=O)C)CCCc1cccs1
• InChI: InChI=1S/C13H18N2O2S/c1-15-8-7-11(13(15)17)14-12(16)6-2-4-10-5-3-9-18-10/h3,5,9,11H,2,4,6-8H2,1H3,(H,14,16)
• InChIKey: PXJOLAXFLUIYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-2-oxopyrrolidin-3-yl)-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-(1-methyl-2-oxopyrrolidin-3-yl)-4-(thiophen-2-yl)butanamide
• 别名: N-(1-methyl-2-oxo-3-pyrrolidinyl)-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.704162
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0485301
• LogD (pH = 7.4): 1.0485283
• Log P: 1.0485302
• 摩尔折射率: 70.6723 cm^3
• 极化性: 27.275173 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5