4-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl](methyl)amino}-1λ6-thiane-1,1-dione

• ChemBase编号: 752182
• 分子式: C16H19ClN2O3S
• 平均质量: 354.85166
• 单一同位素质量: 354.08049116
• SMILES: S1(=O)(=O)CCC(N(Cc2nc3c(c(c2)O)cccc3Cl)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)CC1)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H19ClN2O3S/c1-19(12-5-7-23(21,22)8-6-12)10-11-9-15(20)13-3-2-4-14(17)16(13)18-11/h2-4,9,12H,5-8,10H2,1H3,(H,18,20)
• InChIKey: DUOSVULZPLJEHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl](methyl)amino}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl](methyl)amino}-1λ^6-thiane-1,1-dione
• 别名: 8-chloro-2-{[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)(methyl)amino]methyl}quinolin-4-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.3
• 极化表面积: 70.5 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.901578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7273826
• LogD (pH = 7.4): 1.2775356
• Log P: 1.2942919
• 摩尔折射率: 90.6155 cm^3
• 极化性: 37.298252 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3