4-(6-ethyl-2-methylquinoline-4-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 788096
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: S1(=O)(=O)CCN(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H20N2O3S/c1-3-13-4-5-16-14(11-13)15(10-12(2)18-16)17(20)19-6-8-23(21,22)9-7-19/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: FQOFWZKMNCWKTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethyl-2-methylquinoline-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-(6-ethyl-2-methylquinoline-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[(1,1-dioxido-4-thiomorpholinyl)carbonyl]-6-ethyl-2-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1736639
• LogD (pH = 7.4): 1.1785473
• Log P: 1.17861
• 摩尔折射率: 88.6866 cm^3
• 极化性: 35.95483 Å^3
• 极化表面积: 67.34 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: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.14
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 2