N-[(4-methoxynaphthalen-1-yl)methyl]cyclohexanamine

• ChemBase编号: 310868
• 分子式: C18H23NO
• 平均质量: 269.38132
• 单一同位素质量: 269.17796436
• SMILES: c12c(c(ccc1CNC1CCCCC1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CNC1CCCCC1
• InChI: InChI=1S/C18H23NO/c1-20-18-12-11-14(16-9-5-6-10-17(16)18)13-19-15-7-3-2-4-8-15/h5-6,9-12,15,19H,2-4,7-8,13H2,1H3
• InChIKey: KMWIGJJYYICGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxynaphthalen-1-yl)methyl]cyclohexanamine
• IUPAC传统名: N-[(4-methoxynaphthalen-1-yl)methyl]cyclohexanamine
• 别名: N-[(4-methoxy-1-naphthyl)methyl]cyclohexanamine

登记号

• CAS号: 355383-23-2
• MDL号: MFCD01135877

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.93104136
• LogD (pH = 7.4): 1.3862654
• Log P: 4.1626706
• 摩尔折射率: 83.2336 cm^3
• 极化性: 34.15475 Å^3
• 极化表面积: 21.26 Å^2