3-({[2-(2,5-dimethylphenoxy)ethyl](methyl)amino}methyl)-N-methylpyridin-2-amine

• ChemBase编号: 585992
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c(nccc1)NC)CN(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: CNc1ncccc1CN(CCOc1cc(C)ccc1C)C
• InChI: InChI=1S/C18H25N3O/c1-14-7-8-15(2)17(12-14)22-11-10-21(4)13-16-6-5-9-20-18(16)19-3/h5-9,12H,10-11,13H2,1-4H3,(H,19,20)
• InChIKey: AZNFXHOQLREMOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2,5-dimethylphenoxy)ethyl](methyl)amino}methyl)-N-methylpyridin-2-amine
• IUPAC传统名: 3-({[2-(2,5-dimethylphenoxy)ethyl](methyl)amino}methyl)-N-methylpyridin-2-amine
• 别名: 3-{[[2-(2,5-dimethylphenoxy)ethyl](methyl)amino]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0703546
• LogD (pH = 7.4): 2.8447387
• Log P: 3.4350982
• 摩尔折射率: 93.5857 cm^3
• 极化性: 35.1192 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -3.78
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 7