N-(3,5-dimethylphenyl)-N'-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanediamide

• ChemBase编号: 678327
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: C(C(NC(=O)CC(=O)Nc1cc(cc(c1)C)C)c1cnccc1)(F)(F)F
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H18F3N3O2/c1-11-6-12(2)8-14(7-11)23-15(25)9-16(26)24-17(18(19,20)21)13-4-3-5-22-10-13/h3-8,10,17H,9H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: HRQDUWQZGMQLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-N'-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanediamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-N'-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanediamide
• 别名: N-(3,5-dimethylphenyl)-N'-(2,2,2-trifluoro-1-pyridin-3-ylethyl)malonamide

理论计算性质

JChem

• Acid pKa: 9.297408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0072925
• LogD (pH = 7.4): 3.0627332
• Log P: 3.068425
• 摩尔折射率: 91.6424 cm^3
• 极化性: 33.449814 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.83
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5