4-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl](methyl)amino}-1λ6-thiane-1,1-dione

• ChemBase编号: 468678
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S1(=O)(=O)CCC(N(Cc2nc3c(c(c2)O)c(ccc3C)C)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)CC1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C18H24N2O3S/c1-12-4-5-13(2)18-17(12)16(21)10-14(19-18)11-20(3)15-6-8-24(22,23)9-7-15/h4-5,10,15H,6-9,11H2,1-3H3,(H,19,21)
• InChIKey: RCTCSDGSQNGGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl](methyl)amino}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl](methyl)amino}-1λ^6-thiane-1,1-dione
• 别名: 2-{[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)(methyl)amino]methyl}-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.355068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0856144
• LogD (pH = 7.4): 1.6986183
• Log P: 1.7170899
• 摩尔折射率: 95.8931 cm^3
• 极化性: 38.930683 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: 2.36
• LOG S: -2.75
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3