N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 844393
• 分子式: C12H14N4O2S
• 平均质量: 278.33016
• 单一同位素质量: 278.08374671
• SMILES: n1c(onc1C)CN(C(=O)CSc1ccncc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)C)C)CSc1ccncc1
• InChI: InChI=1S/C12H14N4O2S/c1-9-14-11(18-15-9)7-16(2)12(17)8-19-10-3-5-13-6-4-10/h3-6H,7-8H2,1-2H3
• InChIKey: VARMJFQINFDJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-4-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.79617
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3781715
• LogD (pH = 7.4): 0.47943458
• Log P: 0.4809341
• 摩尔折射率: 73.6879 cm^3
• 极化性: 27.569685 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.4
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5