N-[2-(ethylsulfanyl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 635785
• 分子式: C15H17FN2OS
• 平均质量: 292.3716832
• 单一同位素质量: 292.10456239
• SMILES: c12c(c(C(=O)NCCSCC)cc(n1)C)ccc(c2)F
• Canonical SMILES: CCSCCNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C15H17FN2OS/c1-3-20-7-6-17-15(19)13-8-10(2)18-14-9-11(16)4-5-12(13)14/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,19)
• InChIKey: ITRUEUWGEGJHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-[2-(ethylthio)ethyl]-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.037675
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5234227
• LogD (pH = 7.4): 2.524672
• Log P: 2.524688
• 摩尔折射率: 80.686 cm^3
• 极化性: 31.616562 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.89
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5