2-[benzyl(methyl)amino]-1-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-one

• ChemBase编号: 161802
• 分子式: C24H25NO3
• 平均质量: 375.4602
• 单一同位素质量: 375.18344367
• SMILES: c1(c(ccc(c1)C(=O)CN(Cc1ccccc1)C)OCc1ccccc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)C(=O)CN(Cc1ccccc1)C
• InChI: InChI=1S/C24H25NO3/c1-25(16-19-9-5-3-6-10-19)17-22(26)21-13-14-23(24(15-21)27-2)28-18-20-11-7-4-8-12-20/h3-15H,16-18H2,1-2H3
• InChIKey: MHSPKHAWBWPVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-1-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-one
• IUPAC传统名: 2-[benzyl(methyl)amino]-1-[4-(benzyloxy)-3-methoxyphenyl]ethanone
• 别名: 2-(Benzylmethylamino)-4'-benzyloxy-3'-methoxy-acetophenone; 1-[4-Benzyloxy-3-methoxyphenyl]-2-[methyl(phenylmethyl)amino]ethanone

登记号

• PubChem SID: 162255937
• PubChem CID: 71313891

理论计算性质

• Acid pKa: 17.074104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.175023
• LogD (pH = 7.4): 4.444673
• Log P: 4.5559955
• 摩尔折射率: 112.0414 cm^3
• 极化性: 43.516712 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Orange Suryp

详细说明

Toronto Research Chemicals - B286440

Intermediate in the synthesis of rac Metanephrine (M258760).