N-(2-ethoxyphenyl)-N'-[1-(4-fluorophenyl)-2-methylpropan-2-yl]propanediamide

• ChemBase编号: 590222
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C(=O)(CC(=O)NC(Cc1ccc(F)cc1)(C)C)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NC(Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C21H25FN2O3/c1-4-27-18-8-6-5-7-17(18)23-19(25)13-20(26)24-21(2,3)14-15-9-11-16(22)12-10-15/h5-12H,4,13-14H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: IYGJOIHLZUXCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyphenyl)-N'-[1-(4-fluorophenyl)-2-methylpropan-2-yl]propanediamide
• IUPAC传统名: N-(2-ethoxyphenyl)-N'-[1-(4-fluorophenyl)-2-methylpropan-2-yl]propanediamide
• 别名: N-(2-ethoxyphenyl)-N'-[2-(4-fluorophenyl)-1,1-dimethylethyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.162147
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5720427
• LogD (pH = 7.4): 3.5720356
• Log P: 3.5720427
• 摩尔折射率: 103.8368 cm^3
• 极化性: 39.243523 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.62
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8