N-(2-methoxyethyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 830305
• 分子式: C11H20N4O2S
• 平均质量: 272.3671
• 单一同位素质量: 272.1306969
• SMILES: n1c([nH]nc1C)SCC(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)CSc1[nH]nc(n1)C)C(C)C
• InChI: InChI=1S/C11H20N4O2S/c1-8(2)15(5-6-17-4)10(16)7-18-11-12-9(3)13-14-11/h8H,5-7H2,1-4H3,(H,12,13,14)
• InChIKey: MAUIKZAQLZZMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-(2-methoxyethyl)-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-isopropyl-N-(2-methoxyethyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.308697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9947702
• LogD (pH = 7.4): 0.9464092
• Log P: 0.99543816
• 摩尔折射率: 73.8348 cm^3
• 极化性: 27.768326 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.37
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7