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

• ChemBase编号: 750489
• 分子式: C12H15N5O3S2
• 平均质量: 341.4092
• 单一同位素质量: 341.06163137
• SMILES: n1c(onc1CNC(=O)CSc1sc(nn1)C)C1OCCC1
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C12H15N5O3S2/c1-7-15-16-12(22-7)21-6-10(18)13-5-9-14-11(20-17-9)8-3-2-4-19-8/h8H,2-6H2,1H3,(H,13,18)
• InChIKey: MZKFGJCRKMMAOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.680214
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22414646
• LogD (pH = 7.4): 0.22412814
• Log P: 0.22414899
• 摩尔折射率: 83.933 cm^3
• 极化性: 31.08056 Å^3
• 极化表面积: 103.03 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: 7
• 质子供体: 1
• Log P: -1.69
• LOG S: -1.56
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 6