2-(dimethylamino)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 753277
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: C(c1cc(Oc2c(CNC(=O)CN(C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CN(CC(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H18F3N3O2/c1-23(2)11-15(24)22-10-12-5-4-8-21-16(12)25-14-7-3-6-13(9-14)17(18,19)20/h3-9H,10-11H2,1-2H3,(H,22,24)
• InChIKey: DFELKQNUUZSOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.302465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5716285
• LogD (pH = 7.4): 2.209471
• Log P: 2.56428
• 摩尔折射率: 87.7753 cm^3
• 极化性: 32.774685 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.38
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5