2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 401386
• 分子式: C13H16N4O2S2
• 平均质量: 324.42174
• 单一同位素质量: 324.07146777
• SMILES: s1c(nnc1C)SCC(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C13H16N4O2S2/c1-9(19-11-4-3-5-14-7-11)6-15-12(18)8-20-13-17-16-10(2)21-13/h3-5,7,9H,6,8H2,1-2H3,(H,15,18)
• InChIKey: KIQUFXIAXVYLPC-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-[2-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-[2-(pyridin-3-yloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.262147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54233474
• LogD (pH = 7.4): 0.6092175
• Log P: 0.61015886
• 摩尔折射率: 83.8273 cm^3
• 极化性: 31.94544 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.15
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7