2-(5-acetylthiophen-3-yl)-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]acetamide

• ChemBase编号: 571403
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(scc(c1)CC(=O)NCC(c1c(C)cccc1)N(C)C)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C19H24N2O2S/c1-13-7-5-6-8-16(13)17(21(3)4)11-20-19(23)10-15-9-18(14(2)22)24-12-15/h5-9,12,17H,10-11H2,1-4H3,(H,20,23)
• InChIKey: IIPUYSJJNOVERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.807641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7153741
• LogD (pH = 7.4): 2.3941586
• Log P: 2.8145626
• 摩尔折射率: 98.7203 cm^3
• 极化性: 37.86616 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.56
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7