dimethyl({2-[2-(5-methylpyridin-3-yl)phenoxy]ethyl})amine

• ChemBase编号: 849612
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: c1(c2c(OCCN(C)C)cccc2)cc(cnc1)C
• Canonical SMILES: CN(CCOc1ccccc1c1cncc(c1)C)C
• InChI: InChI=1S/C16H20N2O/c1-13-10-14(12-17-11-13)15-6-4-5-7-16(15)19-9-8-18(2)3/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: IFFRMLWXRTZZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[2-(5-methylpyridin-3-yl)phenoxy]ethyl})amine
• IUPAC传统名: dimethyl({2-[2-(5-methylpyridin-3-yl)phenoxy]ethyl})amine
• 别名: N,N-dimethyl-2-[2-(5-methylpyridin-3-yl)phenoxy]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39416394
• LogD (pH = 7.4): 1.4179689
• Log P: 2.7771933
• 摩尔折射率: 78.5608 cm^3
• 极化性: 31.798283 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.34
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5