N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(methylsulfanyl)acetamide

• ChemBase编号: 416658
• 分子式: C11H18N2OS2
• 平均质量: 258.40342
• 单一同位素质量: 258.08605521
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CSC)C)C
• Canonical SMILES: CSCC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C11H18N2OS2/c1-7(13(4)10(14)6-15-5)11-8(2)16-9(3)12-11/h7H,6H2,1-5H3
• InChIKey: PUBUTVOATQZKDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(methylsulfanyl)acetamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(methylthio)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8297812
• LogD (pH = 7.4): 1.8330245
• Log P: 1.833066
• 摩尔折射率: 70.0292 cm^3
• 极化性: 26.959959 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.32
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4