2-(dimethylamino)-2-(2-methylphenyl)-N-[3-(methylsulfanyl)propyl]acetamide

• ChemBase编号: 368371
• 分子式: C15H24N2OS
• 平均质量: 280.42886
• 单一同位素质量: 280.1609344
• SMILES: C(C(=O)NCCCSC)(c1c(C)cccc1)N(C)C
• Canonical SMILES: CSCCCNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C15H24N2OS/c1-12-8-5-6-9-13(12)14(17(2)3)15(18)16-10-7-11-19-4/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,16,18)
• InChIKey: YPOCZTMEEBNSRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[3-(methylsulfanyl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[3-(methylsulfanyl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.833113
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.64367306
• LogD (pH = 7.4): 2.2396832
• Log P: 2.5429733
• 摩尔折射率: 84.028 cm^3
• 极化性: 32.625668 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.29
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7