N,N-diethyl-4-[hydroxy(3-methoxyphenyl)methyl]benzamide

• ChemBase编号: 172978
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c1c(cc(cc1)C(c1ccc(cc1)C(=O)N(CC)CC)O)OC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C(c1cccc(c1)OC)O)CC
• InChI: InChI=1S/C19H23NO3/c1-4-20(5-2)19(22)15-11-9-14(10-12-15)18(21)16-7-6-8-17(13-16)23-3/h6-13,18,21H,4-5H2,1-3H3
• InChIKey: OLCRRCZCYBBWQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-[hydroxy(3-methoxyphenyl)methyl]benzamide
• IUPAC传统名: N,N-diethyl-4-[hydroxy(3-methoxyphenyl)methyl]benzamide
• 别名: N,N-Diethyl-4-[hydroxy(3-methoxyphenyl)methyl]benzamide; rac-4-(3'-Methoxy-α-hydroxybenzyl)-N,N-diethylbenzamide

登记号

• CAS号: 186094-06-4
• PubChem SID: 164228888
• PubChem CID: 10448292

理论计算性质

• Acid pKa: 13.60081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8440728
• LogD (pH = 7.4): 2.844073
• Log P: 2.8440733
• 摩尔折射率: 91.9889 cm^3
• 极化性: 35.084175 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid
• 熔点: 80-82°C