N-[(2,5-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 311025
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: c1(c(ccc(c1)OC)OC)CNC1c2c(CCC1)cccc2
• Canonical SMILES: COc1ccc(c(c1)CNC1CCCc2c1cccc2)OC
• InChI: InChI=1S/C19H23NO2/c1-21-16-10-11-19(22-2)15(12-16)13-20-18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-12,18,20H,5,7,9,13H2,1-2H3
• InChIKey: XCBDQSXGQDEWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-[(2,5-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: (2,5-dimethoxybenzyl)1,2,3,4-tetrahydronaphthalen-1-ylamine

登记号

• CAS号: 356092-88-1
• MDL号: MFCD01654177

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0486795
• LogD (pH = 7.4): 2.6803026
• Log P: 3.9295182
• 摩尔折射率: 89.0268 cm^3
• 极化性: 34.900745 Å^3
• 极化表面积: 30.49 Å^2