[(2-ethoxyphenyl)methyl](ethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 538039
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(CN(Cc2cnccc2)CC)c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN(Cc1cccnc1)CC
• InChI: InChI=1S/C17H22N2O/c1-3-19(13-15-8-7-11-18-12-15)14-16-9-5-6-10-17(16)20-4-2/h5-12H,3-4,13-14H2,1-2H3
• InChIKey: FJFWOCWKVUVQEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethoxyphenyl)methyl](ethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2-ethoxyphenyl)methyl](ethyl)(pyridin-3-ylmethyl)amine
• 别名: (2-ethoxybenzyl)ethyl(pyridin-3-ylmethyl)amine

理论计算性质

Provided by Chembridge

• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -1.62

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8229916
• LogD (pH = 7.4): 2.520313
• Log P: 2.977388
• 摩尔折射率: 83.0168 cm^3
• 极化性: 32.303314 Å^3
• 极化表面积: 25.36 Å^2