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

• ChemBase编号: 311046
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: c12C(NCc3cc(c(cc3)OC)OC)CCCc1cccc2
• Canonical SMILES: COc1cc(CNC2CCCc3c2cccc3)ccc1OC
• InChI: InChI=1S/C19H23NO2/c1-21-18-11-10-14(12-19(18)22-2)13-20-17-9-5-7-15-6-3-4-8-16(15)17/h3-4,6,8,10-12,17,20H,5,7,9,13H2,1-2H3
• InChIKey: MXBNOXVVADBBNM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 356093-63-5
• MDL号: MFCD01475150

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8373691
• LogD (pH = 7.4): 2.207858
• Log P: 3.9295182
• 摩尔折射率: 89.0268 cm^3
• 极化性: 34.903023 Å^3
• 极化表面积: 30.49 Å^2