N'-(2-ethoxyphenyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanediamide

• ChemBase编号: 861326
• 分子式: C20H21F3N2O3
• 平均质量: 394.3875496
• 单一同位素质量: 394.1504272
• SMILES: C(c1cc(CCNC(=O)CC(=O)Nc2c(OCC)cccc2)ccc1)(F)(F)F
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O3/c1-2-28-17-9-4-3-8-16(17)25-19(27)13-18(26)24-11-10-14-6-5-7-15(12-14)20(21,22)23/h3-9,12H,2,10-11,13H2,1H3,(H,24,26)(H,25,27)
• InChIKey: UBDNSWKKQBGNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-ethoxyphenyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanediamide
• IUPAC传统名: N'-(2-ethoxyphenyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanediamide
• 别名: N-(2-ethoxyphenyl)-N'-{2-[3-(trifluoromethyl)phenyl]ethyl}malonamide

理论计算性质

JChem

• Acid pKa: 12.157738
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6100376
• LogD (pH = 7.4): 3.6100304
• Log P: 3.6100376
• 摩尔折射率: 100.5371 cm^3
• 极化性: 36.972687 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.81
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8