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

• ChemBase编号: 691206
• 分子式: C11H15N5O2S2
• 平均质量: 313.3991
• 单一同位素质量: 313.06671675
• SMILES: n1c(onc1C)CN(C(=O)CSc1sc(nn1)C)CC
• Canonical SMILES: CCN(C(=O)CSc1nnc(s1)C)Cc1onc(n1)C
• InChI: InChI=1S/C11H15N5O2S2/c1-4-16(5-9-12-7(2)15-18-9)10(17)6-19-11-14-13-8(3)20-11/h4-6H2,1-3H3
• InChIKey: MYCSUGOBUDHTNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.675385
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48930225
• LogD (pH = 7.4): 0.4893045
• Log P: 0.48930454
• 摩尔折射率: 79.8386 cm^3
• 极化性: 29.138279 Å^3
• 极化表面积: 85.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.5
• 极化表面积: 85.01 Å^2