2-(5-acetylthiophen-3-yl)-N-{2-[bis(propan-2-yl)amino]ethyl}acetamide

• ChemBase编号: 325760
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: c1(scc(c1)CC(=O)NCCN(C(C)C)C(C)C)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCCN(C(C)C)C(C)C
• InChI: InChI=1S/C16H26N2O2S/c1-11(2)18(12(3)4)7-6-17-16(20)9-14-8-15(13(5)19)21-10-14/h8,10-12H,6-7,9H2,1-5H3,(H,17,20)
• InChIKey: YRFMWEFJQACFAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{2-[bis(propan-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[2-(diisopropylamino)ethyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[2-(diisopropylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.828031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0865674
• LogD (pH = 7.4): 0.54867655
• Log P: 2.0636668
• 摩尔折射率: 87.7311 cm^3
• 极化性: 33.881348 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8