(3E)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)hex-3-enamide

• ChemBase编号: 829471
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: C(c1cc(Oc2c(CNC(=O)C/C=C/CC)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CC/C=C/CC(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O2/c1-2-3-4-10-17(25)24-13-14-7-6-11-23-18(14)26-16-9-5-8-15(12-16)19(20,21)22/h3-9,11-12H,2,10,13H2,1H3,(H,24,25)/b4-3+
• InChIKey: WFRRDGWLEICKPS-ONEGZZNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.57455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3450365
• LogD (pH = 7.4): 4.345101
• Log P: 4.345102
• 摩尔折射率: 93.8928 cm^3
• 极化性: 34.639576 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.81
• LOG S: -4.26
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7