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

• ChemBase编号: 624545
• 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)N(C(Cc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CC(N(C(=O)CSc1[nH]nc(n1)C)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-11(9-13-7-5-6-8-14(13)22-4)20(3)15(21)10-23-16-17-12(2)18-19-16/h5-8,11H,9-10H2,1-4H3,(H,17,18,19)
• InChIKey: XGTRFJRAGNJTAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5681083
• LogD (pH = 7.4): 2.5197475
• Log P: 2.5687764
• 摩尔折射率: 93.8735 cm^3
• 极化性: 35.466454 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: 2.46
• LOG S: -3.74
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7