methyl({2-[(2-methylphenyl)(phenyl)methoxy](2H4)ethyl})amine

• ChemBase编号: 178691
• 分子式: C17H21NO
• 平均质量: 255.35474
• 单一同位素质量: 255.1623143
• SMILES: c1ccc(c(c1)C(OCCNC)c1ccccc1)C
• Canonical SMILES: CNCCOC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)17(19-13-12-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
• InChIKey: PNYKGCPSFKLFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[(2-methylphenyl)(phenyl)methoxy](^2H₄)ethyl})amine
• IUPAC传统名: methyl({2-[(2-methylphenyl)(phenyl)methoxy](^2H₄)ethyl})amine
• 别名: N-Methyl-2-[(2-methylphenyl)phenylmethoxy]ethanamine-d4; N-Methyl-2-[(o-methyl-α-phenylbenzyl)oxy]ethylamine-d4; Demethylorphenadrine-d4; N-Demethylorphenadrine-d4; N-Desmethylorphenadrine-d4; Tofenacine-d4; Tofenacin-d4

登记号

• PubChem SID: 164234601
• PubChem CID: 71752601

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.58734125
• LogD (pH = 7.4): 1.542377
• Log P: 3.7822807
• 摩尔折射率: 79.6735 cm^3
• 极化性: 31.324667 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 6

详细说明

Toronto Research Chemicals - T528502

A labelled metabolite of Orphenadrine (O695300). An antidepressant prodrug.

参考文献

• Watkins, P., et al.: J. Biol. Chem., 261, 6264 (1986)
• McNeil, C., et al.: Biochem. Pharmacol., 51, 15 (1986)
• Hiessbock, R., et al.: J. Med. Chem., 42, 1921 (1986)