2-(dimethylamino)-2-(2-methylphenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide

• ChemBase编号: 840196
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1c(noc1CNC(=O)C(c1c(C)cccc1)N(C)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C16H22N4O2S/c1-11-7-5-6-8-12(11)15(20(2)3)16(21)17-9-14-18-13(10-23-4)19-22-14/h5-8,15H,9-10H2,1-4H3,(H,17,21)
• InChIKey: UWVVMGLIMXWOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.38175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42223817
• LogD (pH = 7.4): 2.0208886
• Log P: 2.3239412
• 摩尔折射率: 93.851 cm^3
• 极化性: 35.486202 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.52
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7