3-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl](2-hydroxyethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 793296
• 分子式: C16H19FN2O4S
• 平均质量: 354.3964632
• 单一同位素质量: 354.10495632
• SMILES: S1(=O)(=O)CC(N(Cc2nc3c(c(c2)O)cc(cc3)F)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H19FN2O4S/c17-11-1-2-15-14(7-11)16(21)8-12(18-15)9-19(4-5-20)13-3-6-24(22,23)10-13/h1-2,7-8,13,20H,3-6,9-10H2,(H,18,21)
• InChIKey: OXQCZXWSKFBWDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.940387
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.04903593
• LogD (pH = 7.4): 0.07960635
• Log P: 0.082887344
• 摩尔折射率: 87.0404 cm^3
• 极化性: 35.720226 Å^3
• 极化表面积: 90.73 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: 2
• Log P: 0.99
• LOG S: -1.62
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5