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

• ChemBase编号: 594780
• 分子式: C12H16N4O2S2
• 平均质量: 312.41104
• 单一同位素质量: 312.07146777
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCSc1nnc(s1)C)C
• InChI: InChI=1S/C12H16N4O2S2/c1-4-9-14-7(2)10(18-9)11(17)13-5-6-19-12-16-15-8(3)20-12/h4-6H2,1-3H3,(H,13,17)
• InChIKey: VSJVYTGLLOXNQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6170357
• LogD (pH = 7.4): 0.61703867
• Log P: 0.61703885
• 摩尔折射率: 80.5754 cm^3
• 极化性: 29.68594 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.18
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6