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

• ChemBase编号: 423039
• 分子式: C16H20N2OS2
• 平均质量: 320.4728
• 单一同位素质量: 320.10170527
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1c(SC)cccc1)C)C
• Canonical SMILES: CSc1ccccc1C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H20N2OS2/c1-10(15-11(2)21-12(3)17-15)18(4)16(19)13-8-6-7-9-14(13)20-5/h6-10H,1-5H3
• InChIKey: OQVWXCYFCDRUOS-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)benzamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(methylsulfanyl)benzamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(methylthio)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6985998
• LogD (pH = 7.4): 3.7018414
• Log P: 3.7018828
• 摩尔折射率: 90.9784 cm^3
• 极化性: 34.460358 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: 2.59
• LOG S: -3.75
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4