(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]{[6-(trifluoromethyl)pyridin-3-yl]methyl}amine

• ChemBase编号: 794568
• 分子式: C19H21F3N2O
• 平均质量: 350.3780496
• 单一同位素质量: 350.16059796
• SMILES: C(c1ncc(CN(C/C=C/c2ccccc2)CCOC)cc1)(F)(F)F
• Canonical SMILES: COCCN(Cc1ccc(nc1)C(F)(F)F)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H21F3N2O/c1-25-13-12-24(11-5-8-16-6-3-2-4-7-16)15-17-9-10-18(23-14-17)19(20,21)22/h2-10,14H,11-13,15H2,1H3/b8-5+
• InChIKey: BSJKPLSTMCEVEA-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]{[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]{[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• 别名: (2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]{[6-(trifluoromethyl)pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1739962
• LogD (pH = 7.4): 3.8438015
• Log P: 4.248082
• 摩尔折射率: 94.0202 cm^3
• 极化性: 34.913128 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.15
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8