N-{4-[(7-chloroquinolin-4-yl)amino](1,1,2,2-2H4)pentyl}-N-ethylacetamide

• ChemBase编号: 159220
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: c1c(cc2c(c1)c(ccn2)NC(CCCN(CC)C(=O)C)C)Cl
• Canonical SMILES: CCN(C(=O)C)CCCC(Nc1ccnc2c1ccc(c2)Cl)C
• InChI: InChI=1S/C18H24ClN3O/c1-4-22(14(3)23)11-5-6-13(2)21-17-9-10-20-18-12-15(19)7-8-16(17)18/h7-10,12-13H,4-6,11H2,1-3H3,(H,20,21)
• InChIKey: HGDLFXICTKRYJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(7-chloroquinolin-4-yl)amino](1,1,2,2-^2H₄)pentyl}-N-ethylacetamide
• IUPAC传统名: N-{4-[(7-chloroquinolin-4-yl)amino](1,1,2,2-^2H₄)pentyl}-N-ethylacetamide
• 别名: N-[4-[(7-Chloro-4-quinolinyl)amino]pentyl]-N-ethyl-acetamide-d4; N-Acetyl(mono)desthylchloroquine; N-Acetyl Desethyl Chloroquine-d4

登记号

• PubChem SID: 162253355
• PubChem CID: 46779977

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5886376
• LogD (pH = 7.4): 2.571286
• Log P: 2.8039675
• 摩尔折射率: 95.9456 cm^3
• 极化性: 37.72591 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 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: Off-White Solid

详细说明

Toronto Research Chemicals - A173542

A labelled Chloroquine metabolite, also an intermediate in the preparation of labelled Chloroquine

参考文献

• Brown, N., et al.: J. Chromatogr., Biomed. App., 309, 426 (1984)
• Nord, K., et al.: Int. J. Pharm., 72, 11 (1984)