6-ethyl-2-methyl-4-(thiomorpholine-4-carbonyl)quinoline

• ChemBase编号: 619709
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c1(C(=O)N2CCSCC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H20N2OS/c1-3-13-4-5-16-14(11-13)15(10-12(2)18-16)17(20)19-6-8-21-9-7-19/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: SSVLCZQLLNOMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-(thiomorpholine-4-carbonyl)quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-(thiomorpholine-4-carbonyl)quinoline
• 别名: 6-ethyl-2-methyl-4-(4-thiomorpholinylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8744483
• LogD (pH = 7.4): 2.879349
• Log P: 2.879412
• 摩尔折射率: 88.4449 cm^3
• 极化性: 34.86641 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.37
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2