[2-(4-methoxyphenoxy)ethyl]({[6-(trifluoromethyl)pyridin-3-yl]methyl})amine

• ChemBase编号: 637289
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: C(c1ncc(cc1)CNCCOc1ccc(cc1)OC)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)OCCNCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c1-22-13-3-5-14(6-4-13)23-9-8-20-10-12-2-7-15(21-11-12)16(17,18)19/h2-7,11,20H,8-10H2,1H3
• InChIKey: OGLYBYXPBQAVPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenoxy)ethyl]({[6-(trifluoromethyl)pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(4-methoxyphenoxy)ethyl]({[6-(trifluoromethyl)pyridin-3-yl]methyl})amine
• 别名: 2-(4-methoxyphenoxy)-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12676536
• LogD (pH = 7.4): 1.7156253
• Log P: 3.0639994
• 摩尔折射率: 79.7662 cm^3
• 极化性: 30.326298 Å^3
• 极化表面积: 43.38 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.22
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7