[2-(2-ethoxyphenoxy)ethyl](methyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 836766
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(ncccn1)Oc1cc(CN(CCOc2c(OCC)cccc2)C)ccc1
• Canonical SMILES: CCOc1ccccc1OCCN(Cc1cccc(c1)Oc1ncccn1)C
• InChI: InChI=1S/C22H25N3O3/c1-3-26-20-10-4-5-11-21(20)27-15-14-25(2)17-18-8-6-9-19(16-18)28-22-23-12-7-13-24-22/h4-13,16H,3,14-15,17H2,1-2H3
• InChIKey: WJHOPMQPQBIAOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-ethoxyphenoxy)ethyl](methyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: [2-(2-ethoxyphenoxy)ethyl](methyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: 2-(2-ethoxyphenoxy)-N-methyl-N-[3-(pyrimidin-2-yloxy)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.241854
• LogD (pH = 7.4): 3.009165
• Log P: 4.0133915
• 摩尔折射率: 109.2158 cm^3
• 极化性: 42.39582 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.31
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 10