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

• ChemBase编号: 712352
• 分子式: C17H15F3N2O2
• 平均质量: 336.3084096
• 单一同位素质量: 336.10856239
• SMILES: C(c1cc(Oc2c(CNC(=O)CC=C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: C=CCC(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N2O2/c1-2-5-15(23)22-11-12-6-4-9-21-16(12)24-14-8-3-7-13(10-14)17(18,19)20/h2-4,6-10H,1,5,11H2,(H,22,23)
• InChIKey: UOCGOZYHBNAICO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.398124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5138328
• LogD (pH = 7.4): 3.513897
• Log P: 3.5138981
• 摩尔折射率: 83.6183 cm^3
• 极化性: 30.995531 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.15
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6