N,N-diethyl-4-(3-methoxybenzoyl)benzamide

• ChemBase编号: 172883
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: c1(cccc(c1)C(=O)c1ccc(cc1)C(=O)N(CC)CC)OC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C(=O)c1cccc(c1)OC)CC
• InChI: InChI=1S/C19H21NO3/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/h6-13H,4-5H2,1-3H3
• InChIKey: LKOCYWSAICHMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-(3-methoxybenzoyl)benzamide
• IUPAC传统名: N,N-diethyl-4-(3-methoxybenzoyl)benzamide
• 别名: N,N-Diethyl-4-(3-methoxybenzoyl)benzamide; 4-(3'-Methoxybenzoyl)-N,N-diethylbenzamide

登记号

• CAS号: 156727-77-4
• PubChem SID: 164228793
• PubChem CID: 9995598

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2865355
• LogD (pH = 7.4): 3.286536
• Log P: 3.286536
• 摩尔折射率: 91.4657 cm^3
• 极化性: 34.68965 Å^3
• 极化表面积: 46.61 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; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 79-81°C

详细说明

Toronto Research Chemicals - M261030

Intermediate in the preparation of opioid receptor ligands.

参考文献

• Zhang, X., et al.: J. Med. Chem., 42, 5455 (1999)
• Carson, J., et al.: Bioorg. Med. Chem. Lett., 14, 2109 (1999)