4-[chloro(3-methoxyphenyl)methyl]-N,N-diethylbenzamide

• ChemBase编号: 172918
• 分子式: C19H22ClNO2
• 平均质量: 331.83648
• 单一同位素质量: 331.13390663
• SMILES: c1(cccc(c1)C(c1ccc(cc1)C(=O)N(CC)CC)Cl)OC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C(c1cccc(c1)OC)Cl)CC
• InChI: InChI=1S/C19H22ClNO2/c1-4-21(5-2)19(22)15-11-9-14(10-12-15)18(20)16-7-6-8-17(13-16)23-3/h6-13,18H,4-5H2,1-3H3
• InChIKey: NIXSYJJSVJJTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[chloro(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
• IUPAC传统名: 4-[chloro(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
• 别名: 4-[(Chloro)(3-methoxyphenyl)methyl]-N,N-diethylbenzamide; rac 4-(3'-Methoxy-α-chlorobenzyl)-N,N-diethylbenzamide

登记号

• CAS号: 186094-10-0
• PubChem SID: 164228828
• PubChem CID: 9996827

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1986647
• LogD (pH = 7.4): 4.198665
• Log P: 4.198665
• 摩尔折射率: 95.0399 cm^3
• 极化性: 36.286003 Å^3
• 极化表面积: 29.54 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: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Crystaline White Solid
• 熔点: 72-73°C

详细说明

Toronto Research Chemicals - M262025

An intermediate of the δ opioid receptor-selective racemic agonist BW373U86.

参考文献

• Calderon, S.N., et al.: J. Med. Chem., 37, 2125 (1994)