2-methoxy-2-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase编号: 370782
• 分子式: C14H18F3NO2
• 平均质量: 289.2934296
• 单一同位素质量: 289.12896348
• SMILES: C(c1c(CCNC(=O)C(OC)(C)C)cccc1)(F)(F)F
• Canonical SMILES: COC(C(=O)NCCc1ccccc1C(F)(F)F)(C)C
• InChI: InChI=1S/C14H18F3NO2/c1-13(2,20-3)12(19)18-9-8-10-6-4-5-7-11(10)14(15,16)17/h4-7H,8-9H2,1-3H3,(H,18,19)
• InChIKey: JXZGVZGTAPORJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC传统名: 2-methoxy-2-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• 别名: 2-methoxy-2-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.528008
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9117792
• LogD (pH = 7.4): 2.911779
• Log P: 2.9117792
• 摩尔折射率: 70.3645 cm^3
• 极化性: 26.23141 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.21
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6