N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 772302
• 分子式: C12H16N4O2S2
• 平均质量: 312.41104
• 单一同位素质量: 312.07146777
• SMILES: s1c(nnc1C)SCC(=O)NC(c1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)C(NC(=O)CSc1nnc(s1)C)C
• InChI: InChI=1S/C12H16N4O2S2/c1-4-9-5-10(18-16-9)7(2)13-11(17)6-19-12-15-14-8(3)20-12/h5,7H,4,6H2,1-3H3,(H,13,17)
• InChIKey: FIYSSFBHVUHLMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(3-ethylisoxazol-5-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 11.919677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0247017
• LogD (pH = 7.4): 1.0246956
• Log P: 1.0247073
• 摩尔折射率: 80.5825 cm^3
• 极化性: 29.95209 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: 0.33
• LOG S: -3.07
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6