2-(5-acetylthiophen-3-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 660375
• 分子式: C14H16N2O3S2
• 平均质量: 324.41844
• 单一同位素质量: 324.06023438
• SMILES: c1(scc(c1)CC(=O)N(Cc1nccs1)CCO)C(=O)C
• Canonical SMILES: OCCN(C(=O)Cc1csc(c1)C(=O)C)Cc1nccs1
• InChI: InChI=1S/C14H16N2O3S2/c1-10(18)12-6-11(9-21-12)7-14(19)16(3-4-17)8-13-15-2-5-20-13/h2,5-6,9,17H,3-4,7-8H2,1H3
• InChIKey: GHMXMCHUUUBANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.834215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48806927
• LogD (pH = 7.4): 0.4882604
• Log P: 0.48826286
• 摩尔折射率: 81.7142 cm^3
• 极化性: 31.243073 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.51
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 7