(pyridin-2-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase编号: 311018
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(c(cc(cc1OC)CNCc1ncccc1)OC)OC
• Canonical SMILES: COc1cc(CNCc2ccccn2)cc(c1OC)OC
• InChI: InChI=1S/C16H20N2O3/c1-19-14-8-12(9-15(20-2)16(14)21-3)10-17-11-13-6-4-5-7-18-13/h4-9,17H,10-11H2,1-3H3
• InChIKey: CIVQNVQROVUXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (pyridin-2-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: (pyridin-2-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• 别名: (pyridin-2-ylmethyl)(3,4,5-trimethoxybenzyl)amine

登记号

• CAS号: 331970-80-0
• MDL号: MFCD01135604

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38816258
• LogD (pH = 7.4): 1.2593005
• Log P: 1.6468534
• 摩尔折射率: 80.6291 cm^3
• 极化性: 31.781296 Å^3
• 极化表面积: 52.61 Å^2