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

• ChemBase编号: 648019
• 分子式: C12H17N5O2S2
• 平均质量: 327.42568
• 单一同位素质量: 327.08236681
• SMILES: s1c(nnc1C)SCC(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)CSc1nnc(s1)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C12H17N5O2S2/c1-4-9-14-15-10(19-9)6-17(5-2)11(18)7-20-12-16-13-8(3)21-12/h4-7H2,1-3H3
• InChIKey: GLPPQXACXIEIGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.675535
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.049631786
• LogD (pH = 7.4): -0.0496295
• Log P: -0.04962947
• 摩尔折射率: 84.5913 cm^3
• 极化性: 30.958828 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.15
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 7