3-{[(4-hydroxyquinolin-2-yl)methyl](methyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 329337
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: S1(=O)(=O)CC(N(Cc2nc3c(c(c2)O)cccc3)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C15H18N2O3S/c1-17(12-6-7-21(19,20)10-12)9-11-8-15(18)13-4-2-3-5-14(13)16-11/h2-5,8,12H,6-7,9-10H2,1H3,(H,16,18)
• InChIKey: JNDJEAZGGMWZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-hydroxyquinolin-2-yl)methyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(4-hydroxyquinolin-2-yl)methyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: 2-{[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.021437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4503587
• LogD (pH = 7.4): 0.6263301
• Log P: 0.6302874
• 摩尔折射率: 80.5317 cm^3
• 极化性: 33.55949 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.42
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3