5-[2-(3-methoxyphenoxy)ethyl]-2-(trifluoromethyl)pyridine

• ChemBase编号: 627302
• 分子式: C15H14F3NO2
• 平均质量: 297.2723696
• 单一同位素质量: 297.09766335
• SMILES: C(c1ncc(cc1)CCOc1cc(OC)ccc1)(F)(F)F
• Canonical SMILES: COc1cccc(c1)OCCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C15H14F3NO2/c1-20-12-3-2-4-13(9-12)21-8-7-11-5-6-14(19-10-11)15(16,17)18/h2-6,9-10H,7-8H2,1H3
• InChIKey: KLTFXKXMIYCDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methoxyphenoxy)ethyl]-2-(trifluoromethyl)pyridine
• IUPAC传统名: 5-[2-(3-methoxyphenoxy)ethyl]-2-(trifluoromethyl)pyridine
• 别名: 5-[2-(3-methoxyphenoxy)ethyl]-2-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7169857
• LogD (pH = 7.4): 3.717063
• Log P: 3.717064
• 摩尔折射率: 71.7968 cm^3
• 极化性: 26.913023 Å^3
• 极化表面积: 31.35 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.18
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 6