N-[2-(2-ethylphenoxy)ethyl]-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide

• ChemBase编号: 523414
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: n1c(c(nnc1SCC(=O)N(CCOc1c(CC)cccc1)C)C)O
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)CSc1nnc(c(n1)O)C)C
• InChI: InChI=1S/C17H22N4O3S/c1-4-13-7-5-6-8-14(13)24-10-9-21(3)15(22)11-25-17-18-16(23)12(2)19-20-17/h5-8H,4,9-11H2,1-3H3,(H,18,20,23)
• InChIKey: WOFZUSZGGKIQBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)thio]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.823604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2083158
• LogD (pH = 7.4): 2.2083132
• Log P: 2.2083297
• 摩尔折射率: 100.2186 cm^3
• 极化性: 37.44054 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.01
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 8