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

• ChemBase编号: 167233
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c1c(ccc2c1nccc2NC(CCCNC(=O)CO)C)Cl
• Canonical SMILES: OCC(=O)NCCCC(Nc1ccnc2c1ccc(c2)Cl)C
• InChI: InChI=1S/C16H20ClN3O2/c1-11(3-2-7-19-16(22)10-21)20-14-6-8-18-15-9-12(17)4-5-13(14)15/h4-6,8-9,11,21H,2-3,7,10H2,1H3,(H,18,20)(H,19,22)
• InChIKey: MJFOIOWFYPCSSQ-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}-2-hydroxyacetamide
• IUPAC传统名: N-{4-[(7-chloroquinolin-4-yl)amino](1,1,2,2-^2H₄)pentyl}-2-hydroxyacetamide
• 别名: 4-(4’-Glycolamidyl-1’-methyl-3,4-d4-butylamino)-7-chloroquinoline; Didesethyl Chloroquine Hydroxyacetamide-d4

登记号

• CAS号: 1216956-86-3
• PubChem SID: 162261366
• PubChem CID: 46781268

理论计算性质

• Acid pKa: 13.6311035
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.19090632
• LogD (pH = 7.4): 1.1735537
• Log P: 1.4062355
• 摩尔折射率: 88.0025 cm^3
• 极化性: 34.65795 Å^3
• 极化表面积: 74.25 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; Dimethylformamide; Methanol
• 外观: Pale Brown Solid (Foam)

详细说明

Toronto Research Chemicals - D440982

An intermediate in the preparation of labelled Cletoquine Oxalate