[2-(4-methoxyphenyl)ethyl](naphthalen-1-ylmethyl)amine

• ChemBase编号: 310833
• 分子式: C20H21NO
• 平均质量: 291.38684
• 单一同位素质量: 291.1623143
• SMILES: c12c(CNCCc3ccc(cc3)OC)cccc1cccc2
• Canonical SMILES: COc1ccc(cc1)CCNCc1cccc2c1cccc2
• InChI: InChI=1S/C20H21NO/c1-22-19-11-9-16(10-12-19)13-14-21-15-18-7-4-6-17-5-2-3-8-20(17)18/h2-12,21H,13-15H2,1H3
• InChIKey: KVJGHZHIALFZSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl](naphthalen-1-ylmethyl)amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl](naphthalen-1-ylmethyl)amine
• 别名: 2-(4-methoxyphenyl)-N-(1-naphthylmethyl)ethanamine

登记号

• CAS号: 416889-35-5
• MDL号: MFCD01134933

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1513785
• LogD (pH = 7.4): 1.7514945
• Log P: 4.3765345
• 摩尔折射率: 91.587 cm^3
• 极化性: 37.07653 Å^3
• 极化表面积: 21.26 Å^2