2-(dimethylamino)-2-(2-methylphenyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}acetamide

• ChemBase编号: 777886
• 分子式: C14H19F3N2OS
• 平均质量: 320.3736696
• 单一同位素质量: 320.1170189
• SMILES: C(SCCNC(=O)C(c1c(C)cccc1)N(C)C)(F)(F)F
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCSC(F)(F)F)C
• InChI: InChI=1S/C14H19F3N2OS/c1-10-6-4-5-7-11(10)12(19(2)3)13(20)18-8-9-21-14(15,16)17/h4-7,12H,8-9H2,1-3H3,(H,18,20)
• InChIKey: QNLWRJUAERZVCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{2-[(trifluoromethyl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.873197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7683347
• LogD (pH = 7.4): 3.36433
• Log P: 3.6676152
• 摩尔折射率: 79.5432 cm^3
• 极化性: 30.038773 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: 3.92
• LOG S: -4.88
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7