3-(trifluoromethyl)-2-(3,4,5-trimethoxyphenyl)pyridine

• ChemBase编号: 375087
• 分子式: C15H14F3NO3
• 平均质量: 313.2717696
• 单一同位素质量: 313.09257797
• SMILES: c1(C(F)(F)F)c(c2cc(c(c(c2)OC)OC)OC)nccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C15H14F3NO3/c1-20-11-7-9(8-12(21-2)14(11)22-3)13-10(15(16,17)18)5-4-6-19-13/h4-8H,1-3H3
• InChIKey: LRCICHUFZVIQAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(trifluoromethyl)-2-(3,4,5-trimethoxyphenyl)pyridine
• IUPAC传统名: 3-(trifluoromethyl)-2-(3,4,5-trimethoxyphenyl)pyridine
• 别名: 3-(trifluoromethyl)-2-(3,4,5-trimethoxyphenyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1867948
• LogD (pH = 7.4): 3.193399
• Log P: 3.1934838
• 摩尔折射率: 74.0286 cm^3
• 极化性: 28.97908 Å^3
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.08
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 4