N'-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)ethanediamide

• ChemBase编号: 360398
• 分子式: C15H12F3N3O3
• 平均质量: 339.2692896
• 单一同位素质量: 339.08307592
• SMILES: C(c1cc(Oc2c(CNC(=O)C(=O)N)cccn2)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3N3O3/c16-15(17,18)10-4-1-5-11(7-10)24-14-9(3-2-6-20-14)8-21-13(23)12(19)22/h1-7H,8H2,(H2,19,22)(H,21,23)
• InChIKey: RAKJQLMIBGWGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)ethanediamide
• IUPAC传统名: N'-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)ethanediamide
• 别名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 10.353573
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8253624
• LogD (pH = 7.4): 1.8250061
• Log P: 1.8254331
• 摩尔折射率: 77.9634 cm^3
• 极化性: 28.957033 Å^3
• 极化表面积: 94.31 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: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.25
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 5