2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide

• ChemBase编号: 408724
• 分子式: C12H14N4O2S2
• 平均质量: 310.39516
• 单一同位素质量: 310.05581771
• SMILES: s1c(nnc1N)SCC(=O)N(Cc1c(O)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1O)C)CSc1nnc(s1)N
• InChI: InChI=1S/C12H14N4O2S2/c1-16(6-8-4-2-3-5-9(8)17)10(18)7-19-12-15-14-11(13)20-12/h2-5,17H,6-7H2,1H3,(H2,13,14)
• InChIKey: PWXBRAGGNSEFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(2-hydroxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.227379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1439673
• LogD (pH = 7.4): 1.137674
• Log P: 1.1440498
• 摩尔折射率: 82.2364 cm^3
• 极化性: 30.30016 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -2.37
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5