3-{[(4-hydroxy-6-methylquinolin-2-yl)methyl](methyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 546928
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: S1(=O)(=O)CC(N(Cc2nc3c(c(c2)O)cc(cc3)C)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H20N2O3S/c1-11-3-4-15-14(7-11)16(19)8-12(17-15)9-18(2)13-5-6-22(20,21)10-13/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,17,19)
• InChIKey: KESYLDLITYEDFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.242027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95307374
• LogD (pH = 7.4): 1.1400007
• Log P: 1.1437088
• 摩尔折射率: 85.5729 cm^3
• 极化性: 35.32284 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: 1.62
• LOG S: -1.91
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3