N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 551154
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1c([nH]nc1C)SCC(=O)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(NC(=O)CSc1[nH]nc(n1)C)COc1c(C)cccc1C
• InChI: InChI=1S/C16H22N4O2S/c1-10-6-5-7-11(2)15(10)22-8-12(3)17-14(21)9-23-16-18-13(4)19-20-16/h5-7,12H,8-9H2,1-4H3,(H,17,21)(H,18,19,20)
• InChIKey: CDLCMXSEOIXWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.308744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1267223
• LogD (pH = 7.4): 3.0783665
• Log P: 3.1273904
• 摩尔折射率: 93.7806 cm^3
• 极化性: 35.319168 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 3.24
• LOG S: -4.41
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7