2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(propan-2-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 857203
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: C(C(=O)NCCSC(C)C)(c1c(C)cccc1)N(C)C
• Canonical SMILES: CC(SCCNC(=O)C(c1ccccc1C)N(C)C)C
• InChI: InChI=1S/C16H26N2OS/c1-12(2)20-11-10-17-16(19)15(18(4)5)14-9-7-6-8-13(14)3/h6-9,12,15H,10-11H2,1-5H3,(H,17,19)
• InChIKey: HXXKFUBGGFPLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(propan-2-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(isopropylsulfanyl)ethyl]-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(isopropylthio)ethyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.827621
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.99365234
• LogD (pH = 7.4): 2.5896533
• Log P: 2.8929331
• 摩尔折射率: 88.5824 cm^3
• 极化性: 34.47291 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: 2.99
• LOG S: -3.9
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7