7-chloro-2-(5-ethylthiophen-2-yl)-8-methylquinoline-4-carbonyl chloride

• ChemBase编号: 56616
• 分子式: C17H13Cl2NOS
• 平均质量: 350.26222
• 单一同位素质量: 349.0094904
• SMILES: c12nc(c3sc(cc3)CC)cc(c1ccc(c2C)Cl)C(=O)Cl
• Canonical SMILES: CCc1ccc(s1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C17H13Cl2NOS/c1-3-10-4-7-15(22-10)14-8-12(17(19)21)11-5-6-13(18)9(2)16(11)20-14/h4-8H,3H2,1-2H3
• InChIKey: QSWDPHXCYPWDLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-(5-ethylthiophen-2-yl)-8-methylquinoline-4-carbonyl chloride
• IUPAC传统名: 7-chloro-2-(5-ethylthiophen-2-yl)-8-methylquinoline-4-carbonyl chloride
• 别名: 7-Chloro-2-(5-ethyl-2-thienyl)-8-methylquinoline-4-carbonyl chloride

登记号

• MDL号: MFCD03422894
• PubChem SID: 162061379
• PubChem CID: 46779514

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.339932
• LogD (pH = 7.4): 6.3399324
• Log P: 6.3399324
• 摩尔折射率: 92.1744 cm^3
• 极化性: 37.534218 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false