[2-(2,4-dimethylphenoxy)ethyl](methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 540065
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(c(ccc(c1)C)OCCN(Cc1ccncc1)C)C
• Canonical SMILES: CN(Cc1ccncc1)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C17H22N2O/c1-14-4-5-17(15(2)12-14)20-11-10-19(3)13-16-6-8-18-9-7-16/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: IPBVJSKDOWAHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,4-dimethylphenoxy)ethyl](methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [2-(2,4-dimethylphenoxy)ethyl](methyl)(pyridin-4-ylmethyl)amine
• 别名: 2-(2,4-dimethylphenoxy)-N-methyl-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6729911
• LogD (pH = 7.4): 2.4466336
• Log P: 3.3678625
• 摩尔折射率: 83.0784 cm^3
• 极化性: 32.148453 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -1.87
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6