[(3,5-dichloropyridin-4-yl)methyl][2-(2-ethoxyphenoxy)ethyl]methylamine

• ChemBase编号: 748072
• 分子式: C17H20Cl2N2O2
• 平均质量: 355.2589
• 单一同位素质量: 354.09018325
• SMILES: c1(CN(CCOc2c(OCC)cccc2)C)c(Cl)cncc1Cl
• Canonical SMILES: CCOc1ccccc1OCCN(Cc1c(Cl)cncc1Cl)C
• InChI: InChI=1S/C17H20Cl2N2O2/c1-3-22-16-6-4-5-7-17(16)23-9-8-21(2)12-13-14(18)10-20-11-15(13)19/h4-7,10-11H,3,8-9,12H2,1-2H3
• InChIKey: JHIOGXKEIISCPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dichloropyridin-4-yl)methyl][2-(2-ethoxyphenoxy)ethyl]methylamine
• IUPAC传统名: [(3,5-dichloropyridin-4-yl)methyl][2-(2-ethoxyphenoxy)ethyl]methylamine
• 别名: N-[(3,5-dichloropyridin-4-yl)methyl]-2-(2-ethoxyphenoxy)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9212692
• LogD (pH = 7.4): 3.718026
• Log P: 3.7482457
• 摩尔折射率: 93.8174 cm^3
• 极化性: 36.740414 Å^3
• 极化表面积: 34.59 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: 0
• Log P: 4.33
• LOG S: -4.48
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8