[(2-methoxynaphthalen-1-yl)methyl](2-phenylethyl)amine

• ChemBase编号: 310719
• 分子式: C20H21NO
• 平均质量: 291.38684
• 单一同位素质量: 291.1623143
• SMILES: c1(c2c(ccc1OC)cccc2)CNCCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1CNCCc1ccccc1)cccc2
• InChI: InChI=1S/C20H21NO/c1-22-20-12-11-17-9-5-6-10-18(17)19(20)15-21-14-13-16-7-3-2-4-8-16/h2-12,21H,13-15H2,1H3
• InChIKey: OUEXFKRRQVOJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxynaphthalen-1-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(2-methoxynaphthalen-1-yl)methyl](2-phenylethyl)amine
• 别名: N-[(2-methoxy-1-naphthyl)methyl]-2-phenylethanamine

登记号

• CAS号: 355140-92-0
• MDL号: MFCD01445354

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1968001
• LogD (pH = 7.4): 2.2539506
• Log P: 4.3765345
• 摩尔折射率: 91.587 cm^3
• 极化性: 37.077034 Å^3
• 极化表面积: 21.26 Å^2