N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyl-N'-[1-(thiophen-2-yl)ethyl]ethanediamide

• ChemBase编号: 591497
• 分子式: C13H16N4O2S2
• 平均质量: 324.42174
• 单一同位素质量: 324.07146777
• SMILES: c1(sc(nn1)CC)NC(=O)C(=O)N(C(c1sccc1)C)C
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C13H16N4O2S2/c1-4-10-15-16-13(21-10)14-11(18)12(19)17(3)8(2)9-6-5-7-20-9/h5-8H,4H2,1-3H3,(H,14,16,18)
• InChIKey: MTXWWKIFPGBNKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyl-N'-[1-(thiophen-2-yl)ethyl]ethanediamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyl-N'-[1-(thiophen-2-yl)ethyl]ethanediamide
• 别名: N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-methyl-N-[1-(2-thienyl)ethyl]ethanediamide

理论计算性质

JChem

• Acid pKa: 9.699686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1477587
• LogD (pH = 7.4): 2.1457217
• Log P: 2.1477861
• 摩尔折射率: 84.1249 cm^3
• 极化性: 30.847565 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.86
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5