2-(5-acetylthiophen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 666374
• 分子式: C14H18N2O3S
• 平均质量: 294.36932
• 单一同位素质量: 294.10381345
• SMILES: c1(scc(c1)CC(=O)NCCN1C(=O)CCC1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCCN1CCCC1=O
• InChI: InChI=1S/C14H18N2O3S/c1-10(17)12-7-11(9-20-12)8-13(18)15-4-6-16-5-2-3-14(16)19/h7,9H,2-6,8H2,1H3,(H,15,18)
• InChIKey: QLRWUYIVAACZJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[2-(2-oxo-1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.701992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.029201768
• LogD (pH = 7.4): -0.029201748
• Log P: -0.029201727
• 摩尔折射率: 76.5628 cm^3
• 极化性: 29.220392 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.8
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6