2-(2,5-dimethylthiophen-3-yl)-6-methylquinoline-4-carbonyl chloride

• ChemBase编号: 57109
• 分子式: C17H14ClNOS
• 平均质量: 315.81716
• 单一同位素质量: 315.04846275
• SMILES: c1(ccc2c(c1)c(cc(n2)c1c(sc(c1)C)C)C(=O)Cl)C
• Canonical SMILES: Cc1cc(c(s1)C)c1nc2ccc(cc2c(c1)C(=O)Cl)C
• InChI: InChI=1S/C17H14ClNOS/c1-9-4-5-15-13(6-9)14(17(18)20)8-16(19-15)12-7-10(2)21-11(12)3/h4-8H,1-3H3
• InChIKey: QWBGWMPVSKCONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylthiophen-3-yl)-6-methylquinoline-4-carbonyl chloride
• IUPAC传统名: 2-(2,5-dimethylthiophen-3-yl)-6-methylquinoline-4-carbonyl chloride
• 别名: 2-(2,5-Dimethyl-3-thienyl)-6-methylquinoline-4-carbonyl chloride

登记号

• MDL号: MFCD03421132
• PubChem SID: 162061872
• PubChem CID: 46779786

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.940462
• LogD (pH = 7.4): 5.9404736
• Log P: 5.9404736
• 摩尔折射率: 88.1178 cm^3
• 极化性: 35.597984 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 2
• 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