6-ethyl-2-methyl-N-[3-(methylsulfanyl)propyl]quinoline-4-carboxamide

• ChemBase编号: 823136
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C17H22N2OS/c1-4-13-6-7-16-14(11-13)15(10-12(2)19-16)17(20)18-8-5-9-21-3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,20)
• InChIKey: STJZGJRYHFTSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-[3-(methylsulfanyl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-[3-(methylsulfanyl)propyl]quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-[3-(methylthio)propyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.20894
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2973032
• LogD (pH = 7.4): 3.3027437
• Log P: 3.3028133
• 摩尔折射率: 90.0254 cm^3
• 极化性: 35.601997 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.42
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6