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

• ChemBase编号: 56411
• 分子式: C17H14ClNOS
• 平均质量: 315.81716
• 单一同位素质量: 315.04846275
• SMILES: n1c2c(c(cc1c1sc(cc1)CC)C(=O)Cl)cccc2C
• Canonical SMILES: CCc1ccc(s1)c1cc(C(=O)Cl)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H14ClNOS/c1-3-11-7-8-15(21-11)14-9-13(17(18)20)12-6-4-5-10(2)16(12)19-14/h4-9H,3H2,1-2H3
• InChIKey: CRVKYYSTIPMJNK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03421183
• PubChem SID: 162061174
• PubChem CID: 46779315

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.7358847
• LogD (pH = 7.4): 5.7358875
• Log P: 5.7358875
• 摩尔折射率: 87.3696 cm^3
• 极化性: 35.689354 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