3-{ethyl[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 562833
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S1(=O)(=O)CC(N(Cc2c(nc3c(c2)cc(cc3)OC)O)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cc2cc(OC)ccc2nc1O
• InChI: InChI=1S/C17H22N2O4S/c1-3-19(14-6-7-24(21,22)11-14)10-13-8-12-9-15(23-2)4-5-16(12)18-17(13)20/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3,(H,18,20)
• InChIKey: VZNVEPMHGRDNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{ethyl[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{ethyl[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• 别名: 3-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-6-methoxyquinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.886339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32459792
• LogD (pH = 7.4): 1.1435331
• Log P: 1.3424097
• 摩尔折射率: 92.5792 cm^3
• 极化性: 37.92027 Å^3
• 极化表面积: 79.73 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: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.84
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5