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

• ChemBase编号: 389224
• 分子式: C13H16N4O2S2
• 平均质量: 324.42174
• 单一同位素质量: 324.07146777
• SMILES: s1c(nnc1C)SCCCNC(=O)COc1cnccc1
• Canonical SMILES: O=C(COc1cccnc1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H16N4O2S2/c1-10-16-17-13(21-10)20-7-3-6-15-12(18)9-19-11-4-2-5-14-8-11/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,18)
• InChIKey: ZSXLYJUXBSPCFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39543343
• LogD (pH = 7.4): 0.46019098
• Log P: 0.46109948
• 摩尔折射率: 84.1755 cm^3
• 极化性: 31.943375 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.23
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 8