2-ethyl-4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 503554
• 分子式: C13H18N4OS3
• 平均质量: 342.50322
• 单一同位素质量: 342.06427422
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCCCSc1nnc(s1)C)C
• InChI: InChI=1S/C13H18N4OS3/c1-4-10-15-8(2)11(21-10)12(18)14-6-5-7-19-13-17-16-9(3)20-13/h4-7H2,1-3H3,(H,14,18)
• InChIKey: OMXDYKNSSGINJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.912248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7621694
• LogD (pH = 7.4): 1.7622447
• Log P: 1.7622458
• 摩尔折射率: 89.6924 cm^3
• 极化性: 33.28893 Å^3
• 极化表面积: 67.77 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: 2.43
• LOG S: -3.77
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7